Research chemical
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CAS Number: 36639-87-9
![Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- molecular structure, CAS 36639-87-9](/structure-images/36639-87-9.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C9H10N2O2S
- Molecular weight
- 210.26 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
893266
Exact Mass
210.046299
InChIKey
ODHWMFCPGPDGOA-UHFFFAOYSA-N
IUPAC Name
3-(methylcarbamothioylamino)benzoic acid
SMILES String
CNC(=S)Nc1cccc(C(=O)O)c1
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
14
H-bond acceptors
4
H-bond donors
3
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
61.36 Ų
Computed LogP
1.3
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- (CAS 36639-87-9) is maintained as a commercial cas reference with formula C9H10N2O2S, molecular weight 210. 26 g/mol, PubChem CID 893266.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- (CAS 36639-87-9)?
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- is identified by CAS 36639-87-9, with molecular formula C9H10N2O2S, molecular weight 210.26, InChIKey ODHWMFCPGPDGOA-UHFFFAOYSA-N.
Can I request a COA for CAS 36639-87-9?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 36639-87-9 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.