4-cyano-N-(2-phenylethylcarbamothioyl)benzamide

C17H15N3OS — CID 22908154

IUPAC4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H15N3OS/c18-12-14-6-8-15(9-7-14)16(21)20-17(22)19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,21,22)
InChIKeyPYIGTWTUXGKUFM-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.41
Rot. Bonds4

About 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide

4-cyano-N-(2-phenylethylcarbamothioyl)benzamide (PubChem CID 22908154) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
PubChem CID22908154
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
SMILESN#Cc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H15N3OS/c18-12-14-6-8-15(9-7-14)16(21)20-17(22)19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,21,22)
InChIKeyPYIGTWTUXGKUFM-UHFFFAOYSA-N
XLogP2.41
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea
CID 145326788
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
N-(benzylcarbamothioyl)benzamide
CID 700976
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
CID 17149973
2-(4-cyanoanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259496
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide (CID 22908154) is 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide is N#Cc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide?
The InChIKey is PYIGTWTUXGKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-12-14-6-8-15(9-7-14)16(21)20-17(22)19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,19,20,21,22).
What are the key properties of 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide?
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 22908154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).