ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide

C18H22N2O2S — CID 142955508

IUPACethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide
SMILESCC.Cc1ccc(CNC(=O)NC(=O)c2ccccc2S)cc1
InChIInChI=1S/C16H16N2O2S.C2H6/c1-11-6-8-12(9-7-11)10-17-16(20)18-15(19)13-4-2-3-5-14(13)21;1-2/h2-9,21H,10H2,1H3,(H2,17,18,19,20);1-2H3
InChIKeyXAJLRUOQYWEYJK-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.95
Rot. Bonds3

About ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide

ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide (PubChem CID 142955508) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Nameethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide
PubChem CID142955508
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nameethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide
SMILESCC.Cc1ccc(CNC(=O)NC(=O)c2ccccc2S)cc1
InChIInChI=1S/C16H16N2O2S.C2H6/c1-11-6-8-12(9-7-11)10-17-16(20)18-15(19)13-4-2-3-5-14(13)21;1-2/h2-9,21H,10H2,1H3,(H2,17,18,19,20);1-2H3
InChIKeyXAJLRUOQYWEYJK-UHFFFAOYSA-N
XLogP3.95
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(4-methylphenyl)methylcarbamoyl]benzamide
CID 108899120
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
N'-(2-aminobenzoyl)-N-[(4-methylphenyl)methyl]oxamide
CID 108518149
N-[(4-methylphenyl)methyl]-3-sulfanylpyridine-2-carboxamide
CID 5274904
2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 4080899
2-amino-N-[(4-fluorophenyl)methylcarbamoyl]benzamide
CID 108867707
2-[(2,2-dichloroacetyl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 17319950
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
1-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133587
N-[(4-methylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 22567008
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide?
The IUPAC name of ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide (CID 142955508) is ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide.
What is the SMILES notation for ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide?
The canonical SMILES for ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide is CC.Cc1ccc(CNC(=O)NC(=O)c2ccccc2S)cc1.
What is the InChIKey of ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide?
The InChIKey is XAJLRUOQYWEYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S.C2H6/c1-11-6-8-12(9-7-11)10-17-16(20)18-15(19)13-4-2-3-5-14(13)21;1-2/h2-9,21H,10H2,1H3,(H2,17,18,19,20);1-2H3.
What are the key properties of ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide?
ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide has a molecular weight of 330.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-methylphenyl)methylcarbamoyl]-2-sulfanylbenzamide is sourced from PubChem (CID 142955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).