4-methyl-1,4-diazepane-2-thione

C6H12N2S — CID 3004237

IUPAC4-methyl-1,4-diazepane-2-thione
SMILESCN1CCCNC(=S)C1
InChIInChI=1S/C6H12N2S/c1-8-4-2-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9)
InChIKeyDXOXKIAQNQLJEZ-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.24
Rot. Bonds

About 4-methyl-1,4-diazepane-2-thione

4-methyl-1,4-diazepane-2-thione (PubChem CID 3004237) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 4-methyl-1,4-diazepane-2-thione.

Molecular Properties

Compound Name4-methyl-1,4-diazepane-2-thione
PubChem CID3004237
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name4-methyl-1,4-diazepane-2-thione
SMILESCN1CCCNC(=S)C1
InChIInChI=1S/C6H12N2S/c1-8-4-2-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9)
InChIKeyDXOXKIAQNQLJEZ-UHFFFAOYSA-N
XLogP0.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-1,4-diazepane-2-thione 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 4-methyl-1,4-diazepane-2-thione?
The IUPAC name of 4-methyl-1,4-diazepane-2-thione (CID 3004237) is 4-methyl-1,4-diazepane-2-thione.
What is the SMILES notation for 4-methyl-1,4-diazepane-2-thione?
The canonical SMILES for 4-methyl-1,4-diazepane-2-thione is CN1CCCNC(=S)C1.
What is the InChIKey of 4-methyl-1,4-diazepane-2-thione?
The InChIKey is DXOXKIAQNQLJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-8-4-2-3-7-6(9)5-8/h2-5H2,1H3,(H,7,9).
What are the key properties of 4-methyl-1,4-diazepane-2-thione?
4-methyl-1,4-diazepane-2-thione has a molecular weight of 144.24 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazepane-2-thione is sourced from PubChem (CID 3004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).