4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine

C13H19N3S — CID 116791225

IUPAC4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
SMILESCCCCn1c(C)cc(-c2csc(N)n2)c1C
InChIInChI=1S/C13H19N3S/c1-4-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14)15-12/h7-8H,4-6H2,1-3H3,(H2,14,15)
InChIKeyVCUSPJKWFKMJMY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.61
Rot. Bonds4

About 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine

4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine (PubChem CID 116791225) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
PubChem CID116791225
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
SMILESCCCCn1c(C)cc(-c2csc(N)n2)c1C
InChIInChI=1S/C13H19N3S/c1-4-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14)15-12/h7-8H,4-6H2,1-3H3,(H2,14,15)
InChIKeyVCUSPJKWFKMJMY-UHFFFAOYSA-N
XLogP3.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine (CID 116791225) is 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine is CCCCn1c(C)cc(-c2csc(N)n2)c1C.
What is the InChIKey of 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is VCUSPJKWFKMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14)15-12/h7-8H,4-6H2,1-3H3,(H2,14,15).
What are the key properties of 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine?
4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 249.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 116791225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).