4-cyano-N-(propan-2-ylcarbamothioyl)benzamide

C12H13N3OS — CID 22908131

IUPAC4-cyano-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)NC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13N3OS/c1-8(2)14-12(17)15-11(16)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3,(H2,14,15,16,17)
InChIKeyAKBOJEKAFBAWHJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.57
Rot. Bonds2

About 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide

4-cyano-N-(propan-2-ylcarbamothioyl)benzamide (PubChem CID 22908131) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(propan-2-ylcarbamothioyl)benzamide
PubChem CID22908131
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-cyano-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)NC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13N3OS/c1-8(2)14-12(17)15-11(16)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3,(H2,14,15,16,17)
InChIKeyAKBOJEKAFBAWHJ-UHFFFAOYSA-N
XLogP1.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide (CID 22908131) is 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide is CC(C)NC(=S)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide?
The InChIKey is AKBOJEKAFBAWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(2)14-12(17)15-11(16)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide?
4-cyano-N-(propan-2-ylcarbamothioyl)benzamide has a molecular weight of 247.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(propan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 22908131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).