4-cyano-N-(tetradecylcarbamothioyl)benzamide

C23H35N3OS — CID 22908126

IUPAC4-cyano-N-(tetradecylcarbamothioyl)benzamide
SMILESCCCCCCCCCCCCCCNC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H35N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25-23(28)26-22(27)21-16-14-20(19-24)15-17-21/h14-17H,2-13,18H2,1H3,(H2,25,26,27,28)
InChIKeyYIGBOBFZOCAYJY-UHFFFAOYSA-N
MW401.62 g/mol
LogP5.86
Rot. Bonds14

About 4-cyano-N-(tetradecylcarbamothioyl)benzamide

4-cyano-N-(tetradecylcarbamothioyl)benzamide (PubChem CID 22908126) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is 4-cyano-N-(tetradecylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(tetradecylcarbamothioyl)benzamide
PubChem CID22908126
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC Name4-cyano-N-(tetradecylcarbamothioyl)benzamide
SMILESCCCCCCCCCCCCCCNC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H35N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25-23(28)26-22(27)21-16-14-20(19-24)15-17-21/h14-17H,2-13,18H2,1H3,(H2,25,26,27,28)
InChIKeyYIGBOBFZOCAYJY-UHFFFAOYSA-N
XLogP5.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(tetradecylcarbamothioyl)benzamide?
The IUPAC name of 4-cyano-N-(tetradecylcarbamothioyl)benzamide (CID 22908126) is 4-cyano-N-(tetradecylcarbamothioyl)benzamide.
What is the SMILES notation for 4-cyano-N-(tetradecylcarbamothioyl)benzamide?
The canonical SMILES for 4-cyano-N-(tetradecylcarbamothioyl)benzamide is CCCCCCCCCCCCCCNC(=S)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(tetradecylcarbamothioyl)benzamide?
The InChIKey is YIGBOBFZOCAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25-23(28)26-22(27)21-16-14-20(19-24)15-17-21/h14-17H,2-13,18H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-cyano-N-(tetradecylcarbamothioyl)benzamide?
4-cyano-N-(tetradecylcarbamothioyl)benzamide has a molecular weight of 401.62 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(tetradecylcarbamothioyl)benzamide is sourced from PubChem (CID 22908126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).