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

C10H20N2O3S — CID 43828064

IUPAC1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-2-3-5-11-10(13)12-7-9-4-6-16(14,15)8-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyMESSPPFCJKDUSB-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.52
Rot. Bonds5

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

1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 43828064) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID43828064
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-2-3-5-11-10(13)12-7-9-4-6-16(14,15)8-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyMESSPPFCJKDUSB-UHFFFAOYSA-N
XLogP0.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.52
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-[(1,1-dioxothiolan-3-yl)methyl]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-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 43828064) is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea is CCCCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is MESSPPFCJKDUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-3-5-11-10(13)12-7-9-4-6-16(14,15)8-9/h9H,2-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 248.35 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 43828064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).