3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline

C19H20N2S — CID 94760682

IUPAC3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1cc(C)c(Cc2nc(-c3cccc(N)c3)cs2)c(C)c1
InChIInChI=1S/C19H20N2S/c1-12-7-13(2)17(14(3)8-12)10-19-21-18(11-22-19)15-5-4-6-16(20)9-15/h4-9,11H,10,20H2,1-3H3
InChIKeyPELUGYROFDTDIB-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.91
Rot. Bonds3

About 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline

3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 94760682) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID94760682
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1cc(C)c(Cc2nc(-c3cccc(N)c3)cs2)c(C)c1
InChIInChI=1S/C19H20N2S/c1-12-7-13(2)17(14(3)8-12)10-19-21-18(11-22-19)15-5-4-6-16(20)9-15/h4-9,11H,10,20H2,1-3H3
InChIKeyPELUGYROFDTDIB-UHFFFAOYSA-N
XLogP4.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.91
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-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 79832251
3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
CID 94760676
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
3-[2-[3-(2-methylphenoxy)propyl]-1,3-thiazol-4-yl]aniline
CID 82154267
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187
4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
CID 79817613
4-(3-aminophenyl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 46398312

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 94760682) is 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline is Cc1cc(C)c(Cc2nc(-c3cccc(N)c3)cs2)c(C)c1.
What is the InChIKey of 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is PELUGYROFDTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-12-7-13(2)17(14(3)8-12)10-19-21-18(11-22-19)15-5-4-6-16(20)9-15/h4-9,11H,10,20H2,1-3H3.
What are the key properties of 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 308.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 94760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).