N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide

C16H13N3O2S — CID 108519404

IUPACN-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13N3O2S/c1-22-14-4-2-3-13(9-14)19-16(21)15(20)18-12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyFIHMAJWVQGEZHJ-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.86
Rot. Bonds3

About N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide

N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide (PubChem CID 108519404) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
PubChem CID108519404
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC NameN-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13N3O2S/c1-22-14-4-2-3-13(9-14)19-16(21)15(20)18-12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyFIHMAJWVQGEZHJ-UHFFFAOYSA-N
XLogP2.86
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
5-cyano-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 63719298
N-(4-cyanophenyl)-N'-(3-methoxyphenyl)oxamide
CID 108519400
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
1-(4-cyanophenyl)-N-(3-methylsulfanylphenyl)methanesulfonamide
CID 28513945
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide (CID 108519404) is N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide is CSc1cccc(NC(=O)C(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide?
The InChIKey is FIHMAJWVQGEZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-22-14-4-2-3-13(9-14)19-16(21)15(20)18-12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,20)(H,19,21).
What are the key properties of N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide?
N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide has a molecular weight of 311.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 108519404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).