N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide

C22H18N2O2S — CID 135759968

IUPACN-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide
SMILESO=C(C(/C=N/C(=S)c1ccncc1)=C(\O)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C22H18N2O2S/c25-20(16-7-3-1-4-8-16)19(21(26)17-9-5-2-6-10-17)15-24-22(27)18-11-13-23-14-12-18/h1-5,7-9,11-15,26H,6,10H2/b21-19-,24-15+
InChIKeyGLCFAZAAKSNSHS-UMHRXFCKSA-N
MW374.47 g/mol
LogP4.80
Rot. Bonds5

About N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide

N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide (PubChem CID 135759968) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide
PubChem CID135759968
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC NameN-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide
SMILESO=C(C(/C=N/C(=S)c1ccncc1)=C(\O)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C22H18N2O2S/c25-20(16-7-3-1-4-8-16)19(21(26)17-9-5-2-6-10-17)15-24-22(27)18-11-13-23-14-12-18/h1-5,7-9,11-15,26H,6,10H2/b21-19-,24-15+
InChIKeyGLCFAZAAKSNSHS-UMHRXFCKSA-N
XLogP4.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide
CID 135442848
diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
CID 135519480
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea
CID 135442850
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
benzamide;pyridine-4-carboxamide
CID 175267661
3-hydroxy-2-phenyldiazenyl-1-pyridin-4-ylprop-2-en-1-one
CID 135414768
(E)-3-hydroxy-2-phenyldiazenyl-1-pyridin-4-ylprop-2-en-1-one
CID 135733093
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide?
The IUPAC name of N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide (CID 135759968) is N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide.
What is the SMILES notation for N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide?
The canonical SMILES for N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide is O=C(C(/C=N/C(=S)c1ccncc1)=C(\O)C1=CC=CCC1)c1ccccc1.
What is the InChIKey of N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide?
The InChIKey is GLCFAZAAKSNSHS-UMHRXFCKSA-N. The full InChI is InChI=1S/C22H18N2O2S/c25-20(16-7-3-1-4-8-16)19(21(26)17-9-5-2-6-10-17)15-24-22(27)18-11-13-23-14-12-18/h1-5,7-9,11-15,26H,6,10H2/b21-19-,24-15+.
What are the key properties of N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide?
N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide has a molecular weight of 374.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide is sourced from PubChem (CID 135759968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).