1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea

C19H18N4O2S — CID 135482678

IUPAC1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C19H18N4O2S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16-17(24)14-10-6-7-11-15(14)23(2)18(16)25/h3-11,24H,1-2H3,(H2,20,22,26)/b21-12+
InChIKeyCZYQZAQOSPRLSZ-CIAFOILYSA-N
MW366.45 g/mol
LogP2.95
Rot. Bonds3

About 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea

1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea (PubChem CID 135482678) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea
PubChem CID135482678
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C19H18N4O2S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16-17(24)14-10-6-7-11-15(14)23(2)18(16)25/h3-11,24H,1-2H3,(H2,20,22,26)/b21-12+
InChIKeyCZYQZAQOSPRLSZ-CIAFOILYSA-N
XLogP2.95
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]urea
CID 135482677
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
4-hydroxy-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylquinolin-2-one
CID 136914834
4-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)-1-methylquinolin-2-one
CID 135419029
3-ethanehydrazonoyl-4-hydroxy-1-methylquinolin-2-one
CID 135454306
4-hydroxy-1-methyl-3-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]quinolin-2-one
CID 135454223
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 135401324
3-[N-[(2R)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 136774511
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 136774510
3-[(E)-N-(6-amino-2-pyridinyl)-C-methylcarbonimidoyl]-4-hydroxy-1-methylquinolin-2-one
CID 135482666
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea (CID 135482678) is 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1c(O)c2ccccc2n(C)c1=O.
What is the InChIKey of 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea?
The InChIKey is CZYQZAQOSPRLSZ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16-17(24)14-10-6-7-11-15(14)23(2)18(16)25/h3-11,24H,1-2H3,(H2,20,22,26)/b21-12+.
What are the key properties of 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea?
1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea has a molecular weight of 366.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135482678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).