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

C12H13FN2S2 — CID 71857317

IUPAC3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCSc1ccc(NCc2csc(C)n2)cc1F
InChIInChI=1S/C12H13FN2S2/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3
InChIKeyRBQQVRBNWYFUQB-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.92
Rot. Bonds4

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

3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 71857317) has the molecular formula C12H13FN2S2 and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID71857317
Molecular FormulaC12H13FN2S2
Molecular Weight268.38 g/mol
Exact Mass268.05
IUPAC Name3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCSc1ccc(NCc2csc(C)n2)cc1F
InChIInChI=1S/C12H13FN2S2/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3
InChIKeyRBQQVRBNWYFUQB-UHFFFAOYSA-N
XLogP3.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 71857317) is 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is CSc1ccc(NCc2csc(C)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is RBQQVRBNWYFUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S2/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 268.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 71857317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).