3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

C12H14N2S2 — CID 28780796

IUPAC3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCSc1cccc(NCc2csc(C)n2)c1
InChIInChI=1S/C12H14N2S2/c1-9-14-11(8-16-9)7-13-10-4-3-5-12(6-10)15-2/h3-6,8,13H,7H2,1-2H3
InChIKeyWTXPVDOUIPBFNR-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.79
Rot. Bonds4

About 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 28780796) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID28780796
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCSc1cccc(NCc2csc(C)n2)c1
InChIInChI=1S/C12H14N2S2/c1-9-14-11(8-16-9)7-13-10-4-3-5-12(6-10)15-2/h3-6,8,13H,7H2,1-2H3
InChIKeyWTXPVDOUIPBFNR-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenoxyaniline
CID 60688412
5-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
CID 115735816
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylbenzamide
CID 43693975
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
1-[3-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 28781574
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylsulfanylaniline
CID 43179471
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
N-[2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 54862658
2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277
N-[2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 43741273

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 28780796) is 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is CSc1cccc(NCc2csc(C)n2)c1.
What is the InChIKey of 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is WTXPVDOUIPBFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-9-14-11(8-16-9)7-13-10-4-3-5-12(6-10)15-2/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 250.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 28780796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).