(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide

C16H11F3N4S — CID 10831558

IUPAC(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESN#C/C(C(=S)Nc1ccc(C(F)(F)F)cc1)=C(/N)c1cccnc1
InChIInChI=1S/C16H11F3N4S/c17-16(18,19)11-3-5-12(6-4-11)23-15(24)13(8-20)14(21)10-2-1-7-22-9-10/h1-7,9H,21H2,(H,23,24)/b14-13-
InChIKeyGIWAYJJOLVKMBJ-YPKPFQOOSA-N
MW348.35 g/mol
LogP3.73
Rot. Bonds3

About (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide

(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 10831558) has the molecular formula C16H11F3N4S and a molecular weight of 348.35 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide
PubChem CID10831558
Molecular FormulaC16H11F3N4S
Molecular Weight348.35 g/mol
Exact Mass348.07
IUPAC Name(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESN#C/C(C(=S)Nc1ccc(C(F)(F)F)cc1)=C(/N)c1cccnc1
InChIInChI=1S/C16H11F3N4S/c17-16(18,19)11-3-5-12(6-4-11)23-15(24)13(8-20)14(21)10-2-1-7-22-9-10/h1-7,9H,21H2,(H,23,24)/b14-13-
InChIKeyGIWAYJJOLVKMBJ-YPKPFQOOSA-N
XLogP3.73
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

CID 173306226
CID 173306226
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(1-pyridin-3-ylethenylamino)thiourea
CID 4661385
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331254
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
2-methyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 75539634
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
N-[2-amino-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 3042222
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile
CID 175436877

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The IUPAC name of (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 10831558) is (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide.
What is the SMILES notation for (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The canonical SMILES for (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide is N#C/C(C(=S)Nc1ccc(C(F)(F)F)cc1)=C(/N)c1cccnc1.
What is the InChIKey of (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide?
The InChIKey is GIWAYJJOLVKMBJ-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H11F3N4S/c17-16(18,19)11-3-5-12(6-4-11)23-15(24)13(8-20)14(21)10-2-1-7-22-9-10/h1-7,9H,21H2,(H,23,24)/b14-13-.
What are the key properties of (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide?
(Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 348.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-3-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 10831558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).