1-butan-2-yl-3-(2-butylsulfanylethyl)urea

C11H24N2OS — CID 141077216

IUPAC1-butan-2-yl-3-(2-butylsulfanylethyl)urea
SMILESCCCCSCCNC(=O)NC(C)CC
InChIInChI=1S/C11H24N2OS/c1-4-6-8-15-9-7-12-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyVHBBGAHXNKVOOK-UHFFFAOYSA-N
MW232.39 g/mol
LogP2.62
Rot. Bonds8

About 1-butan-2-yl-3-(2-butylsulfanylethyl)urea

1-butan-2-yl-3-(2-butylsulfanylethyl)urea (PubChem CID 141077216) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-butylsulfanylethyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-butylsulfanylethyl)urea
PubChem CID141077216
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name1-butan-2-yl-3-(2-butylsulfanylethyl)urea
SMILESCCCCSCCNC(=O)NC(C)CC
InChIInChI=1S/C11H24N2OS/c1-4-6-8-15-9-7-12-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyVHBBGAHXNKVOOK-UHFFFAOYSA-N
XLogP2.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butan-2-yl-3-(2-butylsulfanylethyl)urea?
The IUPAC name of 1-butan-2-yl-3-(2-butylsulfanylethyl)urea (CID 141077216) is 1-butan-2-yl-3-(2-butylsulfanylethyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(2-butylsulfanylethyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(2-butylsulfanylethyl)urea is CCCCSCCNC(=O)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-(2-butylsulfanylethyl)urea?
The InChIKey is VHBBGAHXNKVOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-4-6-8-15-9-7-12-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-butan-2-yl-3-(2-butylsulfanylethyl)urea?
1-butan-2-yl-3-(2-butylsulfanylethyl)urea has a molecular weight of 232.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-butylsulfanylethyl)urea is sourced from PubChem (CID 141077216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).