3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide

C22H18N4O2S — CID 54153620

IUPAC3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C22H18N4O2S/c1-28-20-11-10-16(21(27)24-17-7-3-2-4-8-17)13-19(20)26-22(29)25-18-9-5-6-15(12-18)14-23/h2-13H,1H3,(H,24,27)(H2,25,26,29)
InChIKeyOJMFDHOUOCJOKT-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds5

About 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide

3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide (PubChem CID 54153620) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
PubChem CID54153620
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C22H18N4O2S/c1-28-20-11-10-16(21(27)24-17-7-3-2-4-8-17)13-19(20)26-22(29)25-18-9-5-6-15(12-18)14-23/h2-13H,1H3,(H,24,27)(H2,25,26,29)
InChIKeyOJMFDHOUOCJOKT-UHFFFAOYSA-N
XLogP4.63
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
CID 54445185
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
4-bromo-N-(3-cyanophenyl)-3,5-dimethoxybenzamide
CID 9083182
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
N-(3-cyanophenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 9164272
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide (CID 54153620) is 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide is COc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The InChIKey is OJMFDHOUOCJOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-28-20-11-10-16(21(27)24-17-7-3-2-4-8-17)13-19(20)26-22(29)25-18-9-5-6-15(12-18)14-23/h2-13H,1H3,(H,24,27)(H2,25,26,29).
What are the key properties of 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide has a molecular weight of 402.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 54153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).