S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate

C15H17ClN4OS — CID 100818865

IUPACS-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)cc1)SC1=NN=C2CCCCCN2C1
InChIInChI=1S/C15H17ClN4OS/c16-11-5-7-12(8-6-11)17-15(21)22-14-10-20-9-3-1-2-4-13(20)18-19-14/h5-8H,1-4,9-10H2,(H,17,21)
InChIKeyRLJDHYHTBGGTGK-UHFFFAOYSA-N
MW336.85 g/mol
LogP4.21
Rot. Bonds1

About S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate

S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate (PubChem CID 100818865) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameS-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate
PubChem CID100818865
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC NameS-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)cc1)SC1=NN=C2CCCCCN2C1
InChIInChI=1S/C15H17ClN4OS/c16-11-5-7-12(8-6-11)17-15(21)22-14-10-20-9-3-1-2-4-13(20)18-19-14/h5-8H,1-4,9-10H2,(H,17,21)
InChIKeyRLJDHYHTBGGTGK-UHFFFAOYSA-N
XLogP4.21
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate?
The IUPAC name of S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate (CID 100818865) is S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate is O=C(Nc1ccc(Cl)cc1)SC1=NN=C2CCCCCN2C1.
What is the InChIKey of S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate?
The InChIKey is RLJDHYHTBGGTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c16-11-5-7-12(8-6-11)17-15(21)22-14-10-20-9-3-1-2-4-13(20)18-19-14/h5-8H,1-4,9-10H2,(H,17,21).
What are the key properties of S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate?
S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate has a molecular weight of 336.85 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,6,7,8,9,10-hexahydro-[1,2,4]triazino[4,3-a]azepin-3-yl) N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 100818865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).