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

C10H20N2S — CID 134404993

IUPAC8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol
SMILESCC1(S)CCNC2CCCNC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)4-6-12-8-3-2-5-11-9(8)7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyKPUDZKZBNVNKMX-UHFFFAOYSA-N
MW200.35 g/mol
LogP1.18
Rot. Bonds

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

8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol (PubChem CID 134404993) 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[3,2-b]azepine-8-thiol.

Molecular Properties

Compound Name8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol
PubChem CID134404993
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol
SMILESCC1(S)CCNC2CCCNC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)4-6-12-8-3-2-5-11-9(8)7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyKPUDZKZBNVNKMX-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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[3,2-b]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

Related Compounds

2,7-Diazaspiro[5.6]dodecane
CID 23282923
1-Pentyl-3,8-diazabicyclo[3.2.1]octane
CID 67761500
7-(2,2-dimethylpropyl)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[2,3-c]azepine
CID 129287118
6-Methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepin-6-amine
CID 130295907
(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol
CID 134389891
Ethane;5-ethyl-3,7-dimethyl-6-(methylamino)azepane-3-thiol
CID 141844009
9-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[2,3-c]azepine
CID 141945146
1-Methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane
CID 142267211
8-Methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol
CID 142291607
6-Methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol
CID 142291621
2-Methyl-4-piperidin-2-ylbutane-2-thiol
CID 144582165
6-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[2,3-c]azepine
CID 144764577

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol?
The IUPAC name of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol (CID 134404993) is 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol.
What is the SMILES notation for 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol?
The canonical SMILES for 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol is CC1(S)CCNC2CCCNC2C1.
What is the InChIKey of 8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol?
The InChIKey is KPUDZKZBNVNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-10(13)4-6-12-8-3-2-5-11-9(8)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[3,2-b]azepine-8-thiol?
8-methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol has a molecular weight of 200.35 g/mol, XLogP of 1.18, 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[3,2-b]azepine-8-thiol is sourced from PubChem (CID 134404993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).