2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline

C18H18N2S — CID 62595012

IUPAC2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1cc(C)cc(Cc2nc(-c3ccccc3N)cs2)c1
InChIInChI=1S/C18H18N2S/c1-12-7-13(2)9-14(8-12)10-18-20-17(11-21-18)15-5-3-4-6-16(15)19/h3-9,11H,10,19H2,1-2H3
InChIKeyBMWHJYMKANPPCJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.60
Rot. Bonds3

About 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline

2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 62595012) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID62595012
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1cc(C)cc(Cc2nc(-c3ccccc3N)cs2)c1
InChIInChI=1S/C18H18N2S/c1-12-7-13(2)9-14(8-12)10-18-20-17(11-21-18)15-5-3-4-6-16(15)19/h3-9,11H,10,19H2,1-2H3
InChIKeyBMWHJYMKANPPCJ-UHFFFAOYSA-N
XLogP4.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.60
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

2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331131
2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 61270125
2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66066798
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 79832251
2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 63034051
4-(2-aminophenyl)-1,3-thiazol-2-amine
CID 28865398
[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]methanamine
CID 62596294
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
2-[(3,5-dimethylphenyl)methyl]-4-propan-2-yl-1,3-thiazole
CID 113415629
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]aniline
CID 61268827
[4-(2-methylphenyl)-1,3-thiazol-2-yl]methylhydrazine
CID 53275090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 62595012) is 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline is Cc1cc(C)cc(Cc2nc(-c3ccccc3N)cs2)c1.
What is the InChIKey of 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is BMWHJYMKANPPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-12-7-13(2)9-14(8-12)10-18-20-17(11-21-18)15-5-3-4-6-16(15)19/h3-9,11H,10,19H2,1-2H3.
What are the key properties of 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 294.42 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 62595012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).