1,3-bis(6-methylsulfanylhexyl)urea

C15H32N2OS2 — CID 620950

IUPAC1,3-bis(6-methylsulfanylhexyl)urea
SMILESCSCCCCCCNC(=O)NCCCCCCSC
InChIInChI=1S/C15H32N2OS2/c1-19-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-20-2/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyBRWAKQHZLQCMEZ-UHFFFAOYSA-N
MW320.57 g/mol
LogP4.13
Rot. Bonds14

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

1,3-bis(6-methylsulfanylhexyl)urea (PubChem CID 620950) has the molecular formula C15H32N2OS2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 1,3-bis(6-methylsulfanylhexyl)urea.

Molecular Properties

Compound Name1,3-bis(6-methylsulfanylhexyl)urea
PubChem CID620950
Molecular FormulaC15H32N2OS2
Molecular Weight320.57 g/mol
Exact Mass320.20
IUPAC Name1,3-bis(6-methylsulfanylhexyl)urea
SMILESCSCCCCCCNC(=O)NCCCCCCSC
InChIInChI=1S/C15H32N2OS2/c1-19-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-20-2/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyBRWAKQHZLQCMEZ-UHFFFAOYSA-N
XLogP4.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.13
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-methylsulfanylhexyl)urea?
The IUPAC name of 1,3-bis(6-methylsulfanylhexyl)urea (CID 620950) is 1,3-bis(6-methylsulfanylhexyl)urea.
What is the SMILES notation for 1,3-bis(6-methylsulfanylhexyl)urea?
The canonical SMILES for 1,3-bis(6-methylsulfanylhexyl)urea is CSCCCCCCNC(=O)NCCCCCCSC.
What is the InChIKey of 1,3-bis(6-methylsulfanylhexyl)urea?
The InChIKey is BRWAKQHZLQCMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2OS2/c1-19-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-20-2/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-bis(6-methylsulfanylhexyl)urea?
1,3-bis(6-methylsulfanylhexyl)urea has a molecular weight of 320.57 g/mol, XLogP of 4.13, 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-methylsulfanylhexyl)urea is sourced from PubChem (CID 620950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).