1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea

C12H16N2O3S — CID 2963355

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-9-4-2-3-5-11(9)14-12(15)13-10-6-7-18(16,17)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15)
InChIKeyGRHQUUFCIYGUGS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.30
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea (PubChem CID 2963355) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea
PubChem CID2963355
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-9-4-2-3-5-11(9)14-12(15)13-10-6-7-18(16,17)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15)
InChIKeyGRHQUUFCIYGUGS-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)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-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea (CID 2963355) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea?
The InChIKey is GRHQUUFCIYGUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-4-2-3-5-11(9)14-12(15)13-10-6-7-18(16,17)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea has a molecular weight of 268.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 2963355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).