1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C10H20N2O3S — CID 4517672

IUPAC1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCCCNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-3-4-6-11-9(13)12-10(2)5-7-16(14,15)8-10/h3-8H2,1-2H3,(H2,11,12,13)
InChIKeyBUCDHRNNXDDLKV-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.66
Rot. Bonds4

About 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 4517672) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID4517672
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCCCCNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-3-4-6-11-9(13)12-10(2)5-7-16(14,15)8-10/h3-8H2,1-2H3,(H2,11,12,13)
InChIKeyBUCDHRNNXDDLKV-UHFFFAOYSA-N
XLogP0.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)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-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 4517672) is 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CCCCNC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is BUCDHRNNXDDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-4-6-11-9(13)12-10(2)5-7-16(14,15)8-10/h3-8H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 248.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 4517672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).