1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea

C11H19N3OS — CID 22559611

IUPAC1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
SMILESCCCCNC(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C11H19N3OS/c1-4-5-6-12-10(15)14-11-13-7-9(16-11)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyJACKEJUBRUZQAH-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.19
Rot. Bonds5

About 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea

1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea (PubChem CID 22559611) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
PubChem CID22559611
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
SMILESCCCCNC(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C11H19N3OS/c1-4-5-6-12-10(15)14-11-13-7-9(16-11)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyJACKEJUBRUZQAH-UHFFFAOYSA-N
XLogP3.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.19
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-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea (CID 22559611) is 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea is CCCCNC(=O)Nc1ncc(C(C)C)s1.
What is the InChIKey of 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The InChIKey is JACKEJUBRUZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-4-5-6-12-10(15)14-11-13-7-9(16-11)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea has a molecular weight of 241.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 22559611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).