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

C18H19NOS3 — CID 9482965

IUPAC4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H19NOS3/c20-17(19-10-11-21-16-4-2-1-3-5-16)14-6-8-15(9-7-14)18-22-12-13-23-18/h1-9,18H,10-13H2,(H,19,20)
InChIKeyWJEFJWGBYOZZTR-UHFFFAOYSA-N
MW361.56 g/mol
LogP4.69
Rot. Bonds6

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

4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 9482965) has the molecular formula C18H19NOS3 and a molecular weight of 361.56 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
PubChem CID9482965
Molecular FormulaC18H19NOS3
Molecular Weight361.56 g/mol
Exact Mass361.06
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H19NOS3/c20-17(19-10-11-21-16-4-2-1-3-5-16)14-6-8-15(9-7-14)18-22-12-13-23-18/h1-9,18H,10-13H2,(H,19,20)
InChIKeyWJEFJWGBYOZZTR-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 8744638
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921
4-(cyclopropylsulfamoyl)-N-(2-phenylsulfanylethyl)benzamide
CID 27887946
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-(2-phenylsulfanylethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9482902
2-N,5-N-bis(2-phenylsulfanylethyl)pyridine-2,5-dicarboxamide
CID 2174445
4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8969424
N-[4-(2-phenylsulfanylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9483103

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide (CID 9482965) is 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is WJEFJWGBYOZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS3/c20-17(19-10-11-21-16-4-2-1-3-5-16)14-6-8-15(9-7-14)18-22-12-13-23-18/h1-9,18H,10-13H2,(H,19,20).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 361.56 g/mol, XLogP of 4.69, 6 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-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 9482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).