4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile

C19H16F3N3OS2 — CID 146181309

IUPAC4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)CSc1ccc(N=C=S)cc1
InChIInChI=1S/C19H16F3N3OS2/c1-18(26,11-28-16-6-4-14(5-7-16)25-12-27)10-24-15-3-2-13(9-23)17(8-15)19(20,21)22/h2-8,24,26H,10-11H2,1H3
InChIKeyDNBUKDVBUAYDDG-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.27
Rot. Bonds7

About 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 146181309) has the molecular formula C19H16F3N3OS2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID146181309
Molecular FormulaC19H16F3N3OS2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)CSc1ccc(N=C=S)cc1
InChIInChI=1S/C19H16F3N3OS2/c1-18(26,11-28-16-6-4-14(5-7-16)25-12-27)10-24-15-3-2-13(9-23)17(8-15)19(20,21)22/h2-8,24,26H,10-11H2,1H3
InChIKeyDNBUKDVBUAYDDG-UHFFFAOYSA-N
XLogP5.27
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-isothiocyanatophenyl)sulfanyl-2-methylpropanamide
CID 11797234
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
(2S)-2-hydroxy-3-(4-isothiocyanatoanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
CID 90671236
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile (CID 146181309) is 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile is CC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)CSc1ccc(N=C=S)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DNBUKDVBUAYDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS2/c1-18(26,11-28-16-6-4-14(5-7-16)25-12-27)10-24-15-3-2-13(9-23)17(8-15)19(20,21)22/h2-8,24,26H,10-11H2,1H3.
What are the key properties of 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 423.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146181309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).