3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide

C13H17N3O3S2 — CID 106998164

IUPAC3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H17N3O3S2/c1-9-8-10(13(14)20)2-3-11(9)21(18,19)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H2,14,20)(H,15,17)
InChIKeyDMQBQZRMSCRMCP-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.14
Rot. Bonds3

About 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide

3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide (PubChem CID 106998164) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
PubChem CID106998164
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H17N3O3S2/c1-9-8-10(13(14)20)2-3-11(9)21(18,19)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H2,14,20)(H,15,17)
InChIKeyDMQBQZRMSCRMCP-UHFFFAOYSA-N
XLogP0.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide 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

1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide (CID 106998164) is 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide?
The InChIKey is DMQBQZRMSCRMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-9-8-10(13(14)20)2-3-11(9)21(18,19)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H2,14,20)(H,15,17).
What are the key properties of 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide?
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide has a molecular weight of 327.43 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide is sourced from PubChem (CID 106998164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).