2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile

C13H15FN2S — CID 79957768

IUPAC2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
SMILESCC1SCCCC1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2S/c1-9-13(3-2-6-17-9)16-11-4-5-12(14)10(7-11)8-15/h4-5,7,9,13,16H,2-3,6H2,1H3
InChIKeyBFGQKPHKBRXWJS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.39
Rot. Bonds2

About 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile

2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile (PubChem CID 79957768) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
PubChem CID79957768
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
SMILESCC1SCCCC1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2S/c1-9-13(3-2-6-17-9)16-11-4-5-12(14)10(7-11)8-15/h4-5,7,9,13,16H,2-3,6H2,1H3
InChIKeyBFGQKPHKBRXWJS-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
CID 63476932
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
N-(3,4-dimethylphenyl)-2-methylthian-3-amine
CID 79957620
2-fluoro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 63477106
2-methyl-N-(4-methylphenyl)thian-3-amine
CID 79957900
2-fluoro-5-(8-tricyclo[5.2.1.02,6]decanylamino)benzonitrile
CID 63477105
5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
CID 79835897
4-[(2-methylcyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 107788162
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817606
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile (CID 79957768) is 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile is CC1SCCCC1Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile?
The InChIKey is BFGQKPHKBRXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-9-13(3-2-6-17-9)16-11-4-5-12(14)10(7-11)8-15/h4-5,7,9,13,16H,2-3,6H2,1H3.
What are the key properties of 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile?
2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile is sourced from PubChem (CID 79957768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).