8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol

C10H20N2S — CID 142291607

IUPAC8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol
SMILESCC1(S)CNCC2CCNCC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)4-9-6-11-3-2-8(9)5-12-7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyATUUNUXFODTZFI-UHFFFAOYSA-N
MW200.35 g/mol
LogP0.89
Rot. Bonds

About 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol

8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol (PubChem CID 142291607) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol.

Molecular Properties

Compound Name8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol
PubChem CID142291607
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol
SMILESCC1(S)CNCC2CCNCC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)4-9-6-11-3-2-8(9)5-12-7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyATUUNUXFODTZFI-UHFFFAOYSA-N
XLogP0.89
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol?
The IUPAC name of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol (CID 142291607) is 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol.
What is the SMILES notation for 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol?
The canonical SMILES for 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol is CC1(S)CNCC2CCNCC2C1.
What is the InChIKey of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol?
The InChIKey is ATUUNUXFODTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-10(13)4-9-6-11-3-2-8(9)5-12-7-10/h8-9,11-13H,2-7H2,1H3.
What are the key properties of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol?
8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol has a molecular weight of 200.35 g/mol, XLogP of 0.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol is sourced from PubChem (CID 142291607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).