4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile

C13H13F3N2S — CID 156841924

IUPAC4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)CS
InChIInChI=1S/C13H13F3N2S/c1-8(7-19)9(2)18-11-4-3-10(6-17)12(5-11)13(14,15)16/h3-5,8,18-19H,2,7H2,1H3
InChIKeyHMXGXTZDJFCONU-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.07
Rot. Bonds4

About 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 156841924) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID156841924
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)CS
InChIInChI=1S/C13H13F3N2S/c1-8(7-19)9(2)18-11-4-3-10(6-17)12(5-11)13(14,15)16/h3-5,8,18-19H,2,7H2,1H3
InChIKeyHMXGXTZDJFCONU-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
CID 116509077
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 156841924) is 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile is C=C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)CS.
What is the InChIKey of 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HMXGXTZDJFCONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-8(7-19)9(2)18-11-4-3-10(6-17)12(5-11)13(14,15)16/h3-5,8,18-19H,2,7H2,1H3.
What are the key properties of 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 286.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156841924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).