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

C11H12N2S2 — CID 79142963

IUPAC4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)c(SCc2cscn2)c1
InChIInChI=1S/C11H12N2S2/c1-8-2-3-10(12)11(4-8)15-6-9-5-14-7-13-9/h2-5,7H,6,12H2,1H3
InChIKeyDCZADPAGLYUHIY-UHFFFAOYSA-N
MW236.37 g/mol
LogP3.33
Rot. Bonds3

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

4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline (PubChem CID 79142963) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
PubChem CID79142963
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)c(SCc2cscn2)c1
InChIInChI=1S/C11H12N2S2/c1-8-2-3-10(12)11(4-8)15-6-9-5-14-7-13-9/h2-5,7H,6,12H2,1H3
InChIKeyDCZADPAGLYUHIY-UHFFFAOYSA-N
XLogP3.33
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 53.33
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

3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 43303709
2-methyl-6-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79147482
4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 163560062
4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043509
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 79148538
6-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidin-4-amine
CID 78911837
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-methylaniline
CID 79142237
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
CID 79142305
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methylaniline
CID 79142892

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The IUPAC name of 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline (CID 79142963) is 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline is Cc1ccc(N)c(SCc2cscn2)c1.
What is the InChIKey of 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The InChIKey is DCZADPAGLYUHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-8-2-3-10(12)11(4-8)15-6-9-5-14-7-13-9/h2-5,7H,6,12H2,1H3.
What are the key properties of 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline has a molecular weight of 236.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).