1-butyl-3-(4-methylphenyl)sulfanylurea

C12H18N2OS — CID 3045348

IUPAC1-butyl-3-(4-methylphenyl)sulfanylurea
SMILESCCCCNC(=O)NSc1ccc(C)cc1
InChIInChI=1S/C12H18N2OS/c1-3-4-9-13-12(15)14-16-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyJJXNNIFSJMIJTC-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.10
Rot. Bonds5

About 1-butyl-3-(4-methylphenyl)sulfanylurea

1-butyl-3-(4-methylphenyl)sulfanylurea (PubChem CID 3045348) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-butyl-3-(4-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-butyl-3-(4-methylphenyl)sulfanylurea
PubChem CID3045348
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-butyl-3-(4-methylphenyl)sulfanylurea
SMILESCCCCNC(=O)NSc1ccc(C)cc1
InChIInChI=1S/C12H18N2OS/c1-3-4-9-13-12(15)14-16-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyJJXNNIFSJMIJTC-UHFFFAOYSA-N
XLogP3.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(4-methylphenyl)sulfanylurea 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-butyl-3-(4-methylphenyl)sulfanylurea?
The IUPAC name of 1-butyl-3-(4-methylphenyl)sulfanylurea (CID 3045348) is 1-butyl-3-(4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-butyl-3-(4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-butyl-3-(4-methylphenyl)sulfanylurea is CCCCNC(=O)NSc1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-(4-methylphenyl)sulfanylurea?
The InChIKey is JJXNNIFSJMIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-4-9-13-12(15)14-16-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4-methylphenyl)sulfanylurea?
1-butyl-3-(4-methylphenyl)sulfanylurea has a molecular weight of 238.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methylphenyl)sulfanylurea is sourced from PubChem (CID 3045348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).