3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline

C11H12N2OS2 — CID 81192620

IUPAC3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)Cc1nccs1
InChIInChI=1S/C11H12N2OS2/c1-8-6-9(12)2-3-10(8)16(14)7-11-13-4-5-15-11/h2-6H,7,12H2,1H3
InChIKeyDPZJTELHQPIYSW-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.34
Rot. Bonds3

About 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline

3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline (PubChem CID 81192620) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
PubChem CID81192620
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)Cc1nccs1
InChIInChI=1S/C11H12N2OS2/c1-8-6-9(12)2-3-10(8)16(14)7-11-13-4-5-15-11/h2-6H,7,12H2,1H3
InChIKeyDPZJTELHQPIYSW-UHFFFAOYSA-N
XLogP2.34
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 270385
4-(1,3-Thiazol-2-yl)aniline
CID 3474784
4-(1,3-Thiazol-2-yldisulfanyl)aniline
CID 162672513
3-(1,3-Thiazol-2-yl)aniline
CID 11019390
(NZ)-N-[2-(4-aminophenyl)sulfonyl-1-(1,3-thiazol-2-yl)ethylidene]hydroxylamine
CID 172458823
2-[2-(1,3-Thiazol-2-yl)ethynyl]aniline
CID 85775418
4-Thiazol-2-ylsulphonylaniline
CID 10633802
1,4-Diamino-2-(thiazol-2-yl)benzene
CID 12011831
2-Methyl-5-(thiazol-2-yl)aniline
CID 22393529
Thiazolylsulfanilamide
CID 68809153
4-Fluoro-3-(thiazol-2-YL)aniline
CID 22473539
2-Fluoro-5-(2-methyl-1,3-thiazol-5-yl)aniline
CID 39241968

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The IUPAC name of 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline (CID 81192620) is 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline is Cc1cc(N)ccc1S(=O)Cc1nccs1.
What is the InChIKey of 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The InChIKey is DPZJTELHQPIYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-8-6-9(12)2-3-10(8)16(14)7-11-13-4-5-15-11/h2-6H,7,12H2,1H3.
What are the key properties of 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline has a molecular weight of 252.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81192620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).