1,3-bis(2-methylsulfanylethyl)urea

C7H16N2OS2 — CID 86123774

IUPAC1,3-bis(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)NCCSC
InChIInChI=1S/C7H16N2OS2/c1-11-5-3-8-7(10)9-4-6-12-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQDSHCZJLTWLUDV-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.01
Rot. Bonds6

About 1,3-bis(2-methylsulfanylethyl)urea

1,3-bis(2-methylsulfanylethyl)urea (PubChem CID 86123774) has the molecular formula C7H16N2OS2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1,3-bis(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1,3-bis(2-methylsulfanylethyl)urea
PubChem CID86123774
Molecular FormulaC7H16N2OS2
Molecular Weight208.35 g/mol
Exact Mass208.07
IUPAC Name1,3-bis(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)NCCSC
InChIInChI=1S/C7H16N2OS2/c1-11-5-3-8-7(10)9-4-6-12-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQDSHCZJLTWLUDV-UHFFFAOYSA-N
XLogP1.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.01
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(2-methylsulfanylethyl)urea?
The IUPAC name of 1,3-bis(2-methylsulfanylethyl)urea (CID 86123774) is 1,3-bis(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1,3-bis(2-methylsulfanylethyl)urea?
The canonical SMILES for 1,3-bis(2-methylsulfanylethyl)urea is CSCCNC(=O)NCCSC.
What is the InChIKey of 1,3-bis(2-methylsulfanylethyl)urea?
The InChIKey is QDSHCZJLTWLUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS2/c1-11-5-3-8-7(10)9-4-6-12-2/h3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1,3-bis(2-methylsulfanylethyl)urea?
1,3-bis(2-methylsulfanylethyl)urea has a molecular weight of 208.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylsulfanylethyl)urea is sourced from PubChem (CID 86123774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).