1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea

C16H22N4O2S — CID 2422711

IUPAC1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea
SMILESCC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-11(21)12-7-9-14(10-8-12)18-16(23)20-19-15(22)17-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyAJLLTHJQJXHYST-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.72
Rot. Bonds3

About 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea

1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea (PubChem CID 2422711) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea
PubChem CID2422711
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea
SMILESCC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H22N4O2S/c1-11(21)12-7-9-14(10-8-12)18-16(23)20-19-15(22)17-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyAJLLTHJQJXHYST-UHFFFAOYSA-N
XLogP2.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea?
The IUPAC name of 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea (CID 2422711) is 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea.
What is the SMILES notation for 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea?
The canonical SMILES for 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea is CC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea?
The InChIKey is AJLLTHJQJXHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(21)12-7-9-14(10-8-12)18-16(23)20-19-15(22)17-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea?
1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea has a molecular weight of 334.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylphenyl)carbamothioylamino]-3-cyclohexylurea is sourced from PubChem (CID 2422711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).