2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline

C24H31BrN4S2 — CID 159164491

IUPAC2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline
SMILESC.Cc1cccc(N)c1C.Cc1csc(-c2cccc(N)c2C)n1.Cc1csc(Br)n1
InChIInChI=1S/C11H12N2S.C8H11N.C4H4BrNS.CH4/c1-7-6-14-11(13-7)9-4-3-5-10(12)8(9)2;1-6-4-3-5-8(9)7(6)2;1-3-2-7-4(5)6-3;/h3-6H,12H2,1-2H3;3-5H,9H2,1-2H3;2H,1H3;1H4
InChIKeyKKXAQFRVJCPLBJ-UHFFFAOYSA-N
MW519.58 g/mol
LogP7.74
Rot. Bonds1

About 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline

2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline (PubChem CID 159164491) has the molecular formula C24H31BrN4S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline
PubChem CID159164491
Molecular FormulaC24H31BrN4S2
Molecular Weight519.58 g/mol
Exact Mass518.12
IUPAC Name2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline
SMILESC.Cc1cccc(N)c1C.Cc1csc(-c2cccc(N)c2C)n1.Cc1csc(Br)n1
InChIInChI=1S/C11H12N2S.C8H11N.C4H4BrNS.CH4/c1-7-6-14-11(13-7)9-4-3-5-10(12)8(9)2;1-6-4-3-5-8(9)7(6)2;1-3-2-7-4(5)6-3;/h3-6H,12H2,1-2H3;3-5H,9H2,1-2H3;2H,1H3;1H4
InChIKeyKKXAQFRVJCPLBJ-UHFFFAOYSA-N
XLogP7.74
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-4-methyl-1,3-thiazole
CID 54593856
2,3-dimethylaniline;ethane
CID 142025904
2-(2-fluoro-3-methylphenyl)-1,3-thiazol-4-amine
CID 107113816
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
2,3-dimethylaniline;N,N-dimethylmethanamine
CID 69304768
2-(2-fluorophenyl)-4-methyl-1,3-thiazole
CID 53443450
2-(4-methyl-1,3-thiazol-2-yl)benzenethiol
CID 175175322
3-(4-methyl-1,3-thiazol-2-yl)aniline
CID 7148568
2,3-dimethylaniline;sulfur trioxide
CID 174311736
2,3-dimethylaniline;sulfur dioxide
CID 154998449
3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline
CID 43349846
4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole
CID 116891909

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline?
The IUPAC name of 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline (CID 159164491) is 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline?
The canonical SMILES for 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline is C.Cc1cccc(N)c1C.Cc1csc(-c2cccc(N)c2C)n1.Cc1csc(Br)n1.
What is the InChIKey of 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline?
The InChIKey is KKXAQFRVJCPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S.C8H11N.C4H4BrNS.CH4/c1-7-6-14-11(13-7)9-4-3-5-10(12)8(9)2;1-6-4-3-5-8(9)7(6)2;1-3-2-7-4(5)6-3;/h3-6H,12H2,1-2H3;3-5H,9H2,1-2H3;2H,1H3;1H4.
What are the key properties of 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline?
2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline has a molecular weight of 519.58 g/mol, XLogP of 7.74, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1,3-thiazole;2,3-dimethylaniline;methane;2-methyl-3-(4-methyl-1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 159164491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).