N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide

C14H18N2O2S — CID 823846

IUPACN-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C14H18N2O2S/c1-9(2)8-13(18)16-14(19)15-12-6-4-11(5-7-12)10(3)17/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)
InChIKeyZFTXAVGYQMUAHA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.75
Rot. Bonds4

About N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide

N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 823846) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID823846
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C14H18N2O2S/c1-9(2)8-13(18)16-14(19)15-12-6-4-11(5-7-12)10(3)17/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)
InChIKeyZFTXAVGYQMUAHA-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.75
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-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide (CID 823846) is N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide is CC(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is ZFTXAVGYQMUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)8-13(18)16-14(19)15-12-6-4-11(5-7-12)10(3)17/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 278.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).