3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea

C12H18N2OS — CID 88791451

IUPAC3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea
SMILESCCNC(=O)N(S)c1cc(C)c(C)cc1C
InChIInChI=1S/C12H18N2OS/c1-5-13-12(15)14(16)11-7-9(3)8(2)6-10(11)4/h6-7,16H,5H2,1-4H3,(H,13,15)
InChIKeyQKMDAQNNUJVTPM-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.99
Rot. Bonds2

About 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea

3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea (PubChem CID 88791451) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea.

Molecular Properties

Compound Name3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea
PubChem CID88791451
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea
SMILESCCNC(=O)N(S)c1cc(C)c(C)cc1C
InChIInChI=1S/C12H18N2OS/c1-5-13-12(15)14(16)11-7-9(3)8(2)6-10(11)4/h6-7,16H,5H2,1-4H3,(H,13,15)
InChIKeyQKMDAQNNUJVTPM-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)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 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea?
The IUPAC name of 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea (CID 88791451) is 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea.
What is the SMILES notation for 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea?
The canonical SMILES for 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea is CCNC(=O)N(S)c1cc(C)c(C)cc1C.
What is the InChIKey of 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea?
The InChIKey is QKMDAQNNUJVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-5-13-12(15)14(16)11-7-9(3)8(2)6-10(11)4/h6-7,16H,5H2,1-4H3,(H,13,15).
What are the key properties of 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea?
3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea has a molecular weight of 238.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-sulfanyl-1-(2,4,5-trimethylphenyl)urea is sourced from PubChem (CID 88791451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).