(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide

C15H13F3N2OS — CID 136664447

IUPAC(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2OS/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11+
InChIKeyUIRPMRWIBSSLRI-ACCUITESSA-N
MW326.34 g/mol
LogP4.50
Rot. Bonds3

About (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide

(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 136664447) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
PubChem CID136664447
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2OS/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11+
InChIKeyUIRPMRWIBSSLRI-ACCUITESSA-N
XLogP4.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide
CID 137005262
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 67789375
CID 173306226
CID 173306226
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67710255
N-[3-methyl-4-(trifluoromethyl)phenyl]formamide
CID 142387877
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 136664447) is (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide is Cc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The InChIKey is UIRPMRWIBSSLRI-ACCUITESSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11+.
What are the key properties of (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide?
(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 326.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 136664447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).