N-[(3-acetylphenyl)carbamothioyl]butanamide

C13H16N2O2S — CID 823799

IUPACN-[(3-acetylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16N2O2S/c1-3-5-12(17)15-13(18)14-11-7-4-6-10(8-11)9(2)16/h4,6-8H,3,5H2,1-2H3,(H2,14,15,17,18)
InChIKeyJESDTYFMXKRZDB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.50
Rot. Bonds4

About N-[(3-acetylphenyl)carbamothioyl]butanamide

N-[(3-acetylphenyl)carbamothioyl]butanamide (PubChem CID 823799) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]butanamide
PubChem CID823799
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16N2O2S/c1-3-5-12(17)15-13(18)14-11-7-4-6-10(8-11)9(2)16/h4,6-8H,3,5H2,1-2H3,(H2,14,15,17,18)
InChIKeyJESDTYFMXKRZDB-UHFFFAOYSA-N
XLogP2.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.50
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 N-[(3-acetylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]butanamide (CID 823799) is N-[(3-acetylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]butanamide?
The InChIKey is JESDTYFMXKRZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-5-12(17)15-13(18)14-11-7-4-6-10(8-11)9(2)16/h4,6-8H,3,5H2,1-2H3,(H2,14,15,17,18).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]butanamide?
N-[(3-acetylphenyl)carbamothioyl]butanamide has a molecular weight of 264.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).