3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline

C17H16N2S — CID 62331130

IUPAC3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(Cc2nc(-c3cccc(N)c3)cs2)cc1
InChIInChI=1S/C17H16N2S/c1-12-5-7-13(8-6-12)9-17-19-16(11-20-17)14-3-2-4-15(18)10-14/h2-8,10-11H,9,18H2,1H3
InChIKeyWYPBQBJNFSBHFV-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.29
Rot. Bonds3

About 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline

3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 62331130) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID62331130
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(Cc2nc(-c3cccc(N)c3)cs2)cc1
InChIInChI=1S/C17H16N2S/c1-12-5-7-13(8-6-12)9-17-19-16(11-20-17)14-3-2-4-15(18)10-14/h2-8,10-11H,9,18H2,1H3
InChIKeyWYPBQBJNFSBHFV-UHFFFAOYSA-N
XLogP4.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 79832251
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331131
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
[3-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152526
2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 62331130) is 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline is Cc1ccc(Cc2nc(-c3cccc(N)c3)cs2)cc1.
What is the InChIKey of 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is WYPBQBJNFSBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-5-7-13(8-6-12)9-17-19-16(11-20-17)14-3-2-4-15(18)10-14/h2-8,10-11H,9,18H2,1H3.
What are the key properties of 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 280.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 62331130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).