N-[(2-cyanophenyl)carbamothioyl]butanamide

C12H13N3OS — CID 833253

IUPACN-[(2-cyanophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C12H13N3OS/c1-2-5-11(16)15-12(17)14-10-7-4-3-6-9(10)8-13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17)
InChIKeyBTSGDEVQZGFWCJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.17
Rot. Bonds3

About N-[(2-cyanophenyl)carbamothioyl]butanamide

N-[(2-cyanophenyl)carbamothioyl]butanamide (PubChem CID 833253) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]butanamide
PubChem CID833253
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1C#N
InChIInChI=1S/C12H13N3OS/c1-2-5-11(16)15-12(17)14-10-7-4-3-6-9(10)8-13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17)
InChIKeyBTSGDEVQZGFWCJ-UHFFFAOYSA-N
XLogP2.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.17
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-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947179
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
CID 920631
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
N'-(2-cyanophenyl)-N-propyloxamide
CID 7292742
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
CID 832792
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
N-[(2-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355902

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]butanamide (CID 833253) is N-[(2-cyanophenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccccc1C#N.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]butanamide?
The InChIKey is BTSGDEVQZGFWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-5-11(16)15-12(17)14-10-7-4-3-6-9(10)8-13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]butanamide?
N-[(2-cyanophenyl)carbamothioyl]butanamide has a molecular weight of 247.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 833253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).