1,3-bis(6-methylsulfinylhexyl)urea

C15H32N2O3S2 — CID 605319

IUPAC1,3-bis(6-methylsulfinylhexyl)urea
SMILESCS(=O)CCCCCCNC(=O)NCCCCCCS(C)=O
InChIInChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyRGRPFEZBDDSTNV-UHFFFAOYSA-N
MW352.57 g/mol
LogP2.16
Rot. Bonds14

About 1,3-bis(6-methylsulfinylhexyl)urea

1,3-bis(6-methylsulfinylhexyl)urea (PubChem CID 605319) has the molecular formula C15H32N2O3S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 1,3-bis(6-methylsulfinylhexyl)urea.

Molecular Properties

Compound Name1,3-bis(6-methylsulfinylhexyl)urea
PubChem CID605319
Molecular FormulaC15H32N2O3S2
Molecular Weight352.57 g/mol
Exact Mass352.19
IUPAC Name1,3-bis(6-methylsulfinylhexyl)urea
SMILESCS(=O)CCCCCCNC(=O)NCCCCCCS(C)=O
InChIInChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyRGRPFEZBDDSTNV-UHFFFAOYSA-N
XLogP2.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-methylsulfinylhexyl)urea?
The IUPAC name of 1,3-bis(6-methylsulfinylhexyl)urea (CID 605319) is 1,3-bis(6-methylsulfinylhexyl)urea.
What is the SMILES notation for 1,3-bis(6-methylsulfinylhexyl)urea?
The canonical SMILES for 1,3-bis(6-methylsulfinylhexyl)urea is CS(=O)CCCCCCNC(=O)NCCCCCCS(C)=O.
What is the InChIKey of 1,3-bis(6-methylsulfinylhexyl)urea?
The InChIKey is RGRPFEZBDDSTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-bis(6-methylsulfinylhexyl)urea?
1,3-bis(6-methylsulfinylhexyl)urea has a molecular weight of 352.57 g/mol, XLogP of 2.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-methylsulfinylhexyl)urea is sourced from PubChem (CID 605319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).