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

C10H20N2S — CID 142291621

IUPAC6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol
SMILESCC1(S)CNCC2NCCCC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)5-8-3-2-4-12-9(8)6-11-7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyBLWBMMPAKUEYNV-UHFFFAOYSA-N
MW200.35 g/mol
LogP1.04
Rot. Bonds

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

6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol (PubChem CID 142291621) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol.

Molecular Properties

Compound Name6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol
PubChem CID142291621
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol
SMILESCC1(S)CNCC2NCCCC2C1
InChIInChI=1S/C10H20N2S/c1-10(13)5-8-3-2-4-12-9(8)6-11-7-10/h8-9,11-13H,2-7H2,1H3
InChIKeyBLWBMMPAKUEYNV-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol?
The IUPAC name of 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol (CID 142291621) is 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol.
What is the SMILES notation for 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol?
The canonical SMILES for 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol is CC1(S)CNCC2NCCCC2C1.
What is the InChIKey of 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol?
The InChIKey is BLWBMMPAKUEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-10(13)5-8-3-2-4-12-9(8)6-11-7-10/h8-9,11-13H,2-7H2,1H3.
What are the key properties of 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol?
6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol has a molecular weight of 200.35 g/mol, XLogP of 1.04, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol is sourced from PubChem (CID 142291621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).