1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea

C16H26N2OS — CID 3301209

IUPAC1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea
SMILESCCCCSCCCNC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C16H26N2OS/c1-3-5-12-20-13-6-11-17-16(19)18-15-9-7-14(4-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyOJPPRHNZYMONPK-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.29
Rot. Bonds9

About 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea

1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea (PubChem CID 3301209) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea
PubChem CID3301209
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea
SMILESCCCCSCCCNC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C16H26N2OS/c1-3-5-12-20-13-6-11-17-16(19)18-15-9-7-14(4-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyOJPPRHNZYMONPK-UHFFFAOYSA-N
XLogP4.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea 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-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea?
The IUPAC name of 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea (CID 3301209) is 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea is CCCCSCCCNC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea?
The InChIKey is OJPPRHNZYMONPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-3-5-12-20-13-6-11-17-16(19)18-15-9-7-14(4-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea?
1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea has a molecular weight of 294.46 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropyl)-3-(4-ethylphenyl)urea is sourced from PubChem (CID 3301209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).