3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline

C13H16N2S — CID 116885231

IUPAC3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline
SMILESCCCc1nc(C)c(-c2cccc(N)c2)s1
InChIInChI=1S/C13H16N2S/c1-3-5-12-15-9(2)13(16-12)10-6-4-7-11(14)8-10/h4,6-8H,3,5,14H2,1-2H3
InChIKeyLTUXBXUXBWUCCF-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.65
Rot. Bonds3

About 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline

3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline (PubChem CID 116885231) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline.

Molecular Properties

Compound Name3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline
PubChem CID116885231
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline
SMILESCCCc1nc(C)c(-c2cccc(N)c2)s1
InChIInChI=1S/C13H16N2S/c1-3-5-12-15-9(2)13(16-12)10-6-4-7-11(14)8-10/h4,6-8H,3,5,14H2,1-2H3
InChIKeyLTUXBXUXBWUCCF-UHFFFAOYSA-N
XLogP3.65
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline?
The IUPAC name of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline (CID 116885231) is 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline.
What is the SMILES notation for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline?
The canonical SMILES for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline is CCCc1nc(C)c(-c2cccc(N)c2)s1.
What is the InChIKey of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline?
The InChIKey is LTUXBXUXBWUCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-5-12-15-9(2)13(16-12)10-6-4-7-11(14)8-10/h4,6-8H,3,5,14H2,1-2H3.
What are the key properties of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline?
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline has a molecular weight of 232.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)aniline is sourced from PubChem (CID 116885231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).