3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline

C13H16N2O2S2 — CID 81190473

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline
SMILESCc1nc(CS(=O)(=O)c2cccc(N)c2C)sc1C
InChIInChI=1S/C13H16N2O2S2/c1-8-11(14)5-4-6-12(8)19(16,17)7-13-15-9(2)10(3)18-13/h4-6H,7,14H2,1-3H3
InChIKeyBQAZKXCEMUUHGH-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.62
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline

3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline (PubChem CID 81190473) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline
PubChem CID81190473
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline
SMILESCc1nc(CS(=O)(=O)c2cccc(N)c2C)sc1C
InChIInChI=1S/C13H16N2O2S2/c1-8-11(14)5-4-6-12(8)19(16,17)7-13-15-9(2)10(3)18-13/h4-6H,7,14H2,1-3H3
InChIKeyBQAZKXCEMUUHGH-UHFFFAOYSA-N
XLogP2.62
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
CID 81190653
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline
CID 81191241
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylbenzenesulfonamide
CID 61472090
3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191239
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82475385
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81190821
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline (CID 81190473) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline is Cc1nc(CS(=O)(=O)c2cccc(N)c2C)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline?
The InChIKey is BQAZKXCEMUUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-11(14)5-4-6-12(8)19(16,17)7-13-15-9(2)10(3)18-13/h4-6H,7,14H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline has a molecular weight of 296.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81190473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).