4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide

C17H17NOS3 — CID 8761867

IUPAC4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C17H17NOS3/c1-20-15-4-2-3-14(11-15)18-16(19)12-5-7-13(8-6-12)17-21-9-10-22-17/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyGWASQIRTTCZKIM-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.14
Rot. Bonds4

About 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide

4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 8761867) has the molecular formula C17H17NOS3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
PubChem CID8761867
Molecular FormulaC17H17NOS3
Molecular Weight347.53 g/mol
Exact Mass347.05
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C17H17NOS3/c1-20-15-4-2-3-14(11-15)18-16(19)12-5-7-13(8-6-12)17-21-9-10-22-17/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyGWASQIRTTCZKIM-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
N-(2,6-dimethylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 26894465
4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 75416504
4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 46807139
N-(3-methylsulfanylphenyl)-4-pyrrol-1-ylbenzamide
CID 24536258
4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide (CID 8761867) is 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc(C3SCCS3)cc2)c1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is GWASQIRTTCZKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS3/c1-20-15-4-2-3-14(11-15)18-16(19)12-5-7-13(8-6-12)17-21-9-10-22-17/h2-8,11,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 347.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 8761867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).