1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea

C9H18N2O3S — CID 2831179

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12)
InChIKeyQTLHGMDZUQYWMT-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.27
Rot. Bonds2

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea (PubChem CID 2831179) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
PubChem CID2831179
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12)
InChIKeyQTLHGMDZUQYWMT-UHFFFAOYSA-N
XLogP0.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea 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-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea (CID 2831179) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
The InChIKey is QTLHGMDZUQYWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(2)10-8(12)11-9(3)4-5-15(13,14)6-9/h7H,4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea has a molecular weight of 234.32 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylurea is sourced from PubChem (CID 2831179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).