2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile

C20H16F3N3S2 — CID 67824195

IUPAC2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Sc1ccccc1N.Nc1ccccc1S
InChIInChI=1S/C14H9F3N2S.C6H7NS/c15-14(16,17)10-6-5-9(8-18)13(7-10)20-12-4-2-1-3-11(12)19;7-5-3-1-2-4-6(5)8/h1-7H,19H2;1-4,8H,7H2
InChIKeyDKVPLCOTXXUUMQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.87
Rot. Bonds2

About 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile

2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile (PubChem CID 67824195) has the molecular formula C20H16F3N3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile
PubChem CID67824195
Molecular FormulaC20H16F3N3S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Name2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Sc1ccccc1N.Nc1ccccc1S
InChIInChI=1S/C14H9F3N2S.C6H7NS/c15-14(16,17)10-6-5-9(8-18)13(7-10)20-12-4-2-1-3-11(12)19;7-5-3-1-2-4-6(5)8/h1-7H,19H2;1-4,8H,7H2
InChIKeyDKVPLCOTXXUUMQ-UHFFFAOYSA-N
XLogP5.87
TPSA75.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile (CID 67824195) is 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1Sc1ccccc1N.Nc1ccccc1S.
What is the InChIKey of 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is DKVPLCOTXXUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S.C6H7NS/c15-14(16,17)10-6-5-9(8-18)13(7-10)20-12-4-2-1-3-11(12)19;7-5-3-1-2-4-6(5)8/h1-7H,19H2;1-4,8H,7H2.
What are the key properties of 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile?
2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 419.50 g/mol, XLogP of 5.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67824195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).