1,3-bis(11-methylsulfinylundecyl)urea

C25H52N2O3S2 — CID 15934921

IUPAC1,3-bis(11-methylsulfinylundecyl)urea
SMILESCS(=O)CCCCCCCCCCCNC(=O)NCCCCCCCCCCCS(C)=O
InChIInChI=1S/C25H52N2O3S2/c1-31(29)23-19-15-11-7-3-5-9-13-17-21-26-25(28)27-22-18-14-10-6-4-8-12-16-20-24-32(2)30/h3-24H2,1-2H3,(H2,26,27,28)
InChIKeyVPBKTSPQQOJJCU-UHFFFAOYSA-N
MW492.84 g/mol
LogP6.06
Rot. Bonds24

About 1,3-bis(11-methylsulfinylundecyl)urea

1,3-bis(11-methylsulfinylundecyl)urea (PubChem CID 15934921) has the molecular formula C25H52N2O3S2 and a molecular weight of 492.84 g/mol. Its IUPAC name is 1,3-bis(11-methylsulfinylundecyl)urea.

Molecular Properties

Compound Name1,3-bis(11-methylsulfinylundecyl)urea
PubChem CID15934921
Molecular FormulaC25H52N2O3S2
Molecular Weight492.84 g/mol
Exact Mass492.34
IUPAC Name1,3-bis(11-methylsulfinylundecyl)urea
SMILESCS(=O)CCCCCCCCCCCNC(=O)NCCCCCCCCCCCS(C)=O
InChIInChI=1S/C25H52N2O3S2/c1-31(29)23-19-15-11-7-3-5-9-13-17-21-26-25(28)27-22-18-14-10-6-4-8-12-16-20-24-32(2)30/h3-24H2,1-2H3,(H2,26,27,28)
InChIKeyVPBKTSPQQOJJCU-UHFFFAOYSA-N
XLogP6.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(11-methylsulfinylundecyl)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 1,3-bis(11-methylsulfinylundecyl)urea?
The IUPAC name of 1,3-bis(11-methylsulfinylundecyl)urea (CID 15934921) is 1,3-bis(11-methylsulfinylundecyl)urea.
What is the SMILES notation for 1,3-bis(11-methylsulfinylundecyl)urea?
The canonical SMILES for 1,3-bis(11-methylsulfinylundecyl)urea is CS(=O)CCCCCCCCCCCNC(=O)NCCCCCCCCCCCS(C)=O.
What is the InChIKey of 1,3-bis(11-methylsulfinylundecyl)urea?
The InChIKey is VPBKTSPQQOJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O3S2/c1-31(29)23-19-15-11-7-3-5-9-13-17-21-26-25(28)27-22-18-14-10-6-4-8-12-16-20-24-32(2)30/h3-24H2,1-2H3,(H2,26,27,28).
What are the key properties of 1,3-bis(11-methylsulfinylundecyl)urea?
1,3-bis(11-methylsulfinylundecyl)urea has a molecular weight of 492.84 g/mol, XLogP of 6.06, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(11-methylsulfinylundecyl)urea is sourced from PubChem (CID 15934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).