(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide

C14H11F3N2OS — CID 173339098

IUPAC(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide
SMILESC=CC/C(O)=C(\C#N)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2OS/c1-2-4-12(20)11(8-18)13(21)19-10-6-3-5-9(7-10)14(15,16)17/h2-3,5-7,20H,1,4H2,(H,19,21)/b12-11-
InChIKeyRITCGPZBJBQVMQ-QXMHVHEDSA-N
MW312.32 g/mol
LogP4.36
Rot. Bonds4

About (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide

(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide (PubChem CID 173339098) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide.

Molecular Properties

Compound Name(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide
PubChem CID173339098
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide
SMILESC=CC/C(O)=C(\C#N)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2OS/c1-2-4-12(20)11(8-18)13(21)19-10-6-3-5-9(7-10)14(15,16)17/h2-3,5-7,20H,1,4H2,(H,19,21)/b12-11-
InChIKeyRITCGPZBJBQVMQ-QXMHVHEDSA-N
XLogP4.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
CID 173306226
CID 173306226
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
CID 135079925
3-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109012118
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide?
The IUPAC name of (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide (CID 173339098) is (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide.
What is the SMILES notation for (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide?
The canonical SMILES for (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide is C=CC/C(O)=C(\C#N)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide?
The InChIKey is RITCGPZBJBQVMQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-2-4-12(20)11(8-18)13(21)19-10-6-3-5-9(7-10)14(15,16)17/h2-3,5-7,20H,1,4H2,(H,19,21)/b12-11-.
What are the key properties of (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide?
(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide has a molecular weight of 312.32 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide is sourced from PubChem (CID 173339098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).