Research chemical
CAS Number: 398997-54-1
![1-(4-chlorophenyl)-N-(4-ethoxyphenyl)-4-((2-isopropyl-5-methylphenoxy)methyl)-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide molecular structure, CAS 398997-54-1](/structure-images/398997-54-1.png?v=struct-v3)
Product details
PubChem CID
5084537
Exact Mass
612.232575
InChIKey
SAMCFPBQHJAMMS-UHFFFAOYSA-N
IUPAC Name
6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILES String
CCOc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)cc1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1-(4-chlorophenyl)-N-(4-ethoxyphenyl)-4-((2-isopropyl-5-methylphenoxy)methyl)-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide is identified by CAS 398997-54-1, with molecular formula C35H37ClN4O2S, molecular weight 613.2, InChIKey SAMCFPBQHJAMMS-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
For laboratory research and professional procurement workflows.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
43
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
9
Ring count
6
Aromatic rings
5
Topological polar surface area
52.72 Ų
Computed LogP
8.99
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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.
Structural features
20 g/mol, PubChem CID 5084537.
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.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.