3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C16H12F3N3S — CID 67053494

IUPAC3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=CSc1ccc(N)cc1N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)13-4-2-1-3-12(13)10(8-20)9-23-15-6-5-11(21)7-14(15)22/h1-7,9H,21-22H2
InChIKeyIECXAZAICFABIR-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.53
Rot. Bonds3

About 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 67053494) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID67053494
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=CSc1ccc(N)cc1N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)13-4-2-1-3-12(13)10(8-20)9-23-15-6-5-11(21)7-14(15)22/h1-7,9H,21-22H2
InChIKeyIECXAZAICFABIR-UHFFFAOYSA-N
XLogP4.53
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 67053494) is 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=CSc1ccc(N)cc1N)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is IECXAZAICFABIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)13-4-2-1-3-12(13)10(8-20)9-23-15-6-5-11(21)7-14(15)22/h1-7,9H,21-22H2.
What are the key properties of 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 335.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 67053494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).