1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea

C11H19N3OS2 — CID 71992824

IUPAC1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCCSCCC(C)NC(=O)Nc1ncc(C)s1
InChIInChI=1S/C11H19N3OS2/c1-4-16-6-5-8(2)13-10(15)14-11-12-7-9(3)17-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyBIJCTIGIYWWHKS-UHFFFAOYSA-N
MW273.43 g/mol
LogP3.10
Rot. Bonds6

About 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea

1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea (PubChem CID 71992824) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
PubChem CID71992824
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Name1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCCSCCC(C)NC(=O)Nc1ncc(C)s1
InChIInChI=1S/C11H19N3OS2/c1-4-16-6-5-8(2)13-10(15)14-11-12-7-9(3)17-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyBIJCTIGIYWWHKS-UHFFFAOYSA-N
XLogP3.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea (CID 71992824) is 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea is CCSCCC(C)NC(=O)Nc1ncc(C)s1.
What is the InChIKey of 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is BIJCTIGIYWWHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-4-16-6-5-8(2)13-10(15)14-11-12-7-9(3)17-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea?
1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 273.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylbutan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 71992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).