1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea

C17H13FN4OS — CID 135731168

IUPAC1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea
SMILESO=c1[nH]c2ccccc2cc1/C=N/NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN4OS/c18-13-5-7-14(8-6-13)20-17(24)22-19-10-12-9-11-3-1-2-4-15(11)21-16(12)23/h1-10H,(H,21,23)(H2,20,22,24)/b19-10+
InChIKeyKJQDNEAZKUKOQC-VXLYETTFSA-N
MW340.38 g/mol
LogP2.99
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea

1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea (PubChem CID 135731168) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea
PubChem CID135731168
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea
SMILESO=c1[nH]c2ccccc2cc1/C=N/NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN4OS/c18-13-5-7-14(8-6-13)20-17(24)22-19-10-12-9-11-3-1-2-4-15(11)21-16(12)23/h1-10H,(H,21,23)(H2,20,22,24)/b19-10+
InChIKeyKJQDNEAZKUKOQC-VXLYETTFSA-N
XLogP2.99
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(4-chlorophenyl)-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide
CID 5103569
3-chloro-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 4120444
2-iodo-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 135615366
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 135689827
N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]tetradecanamide
CID 136503680
N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiophene-2-carboxamide
CID 136782120
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide
CID 4595859
3-methoxy-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 135685127
4-methyl-N-[2-oxo-2-[(2Z)-2-[(2-oxo-1H-quinolin-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 136911857
2-(3,4-dimethylphenoxy)-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 932384
4-butoxy-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 135752255
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea (CID 135731168) is 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea is O=c1[nH]c2ccccc2cc1/C=N/NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea?
The InChIKey is KJQDNEAZKUKOQC-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13FN4OS/c18-13-5-7-14(8-6-13)20-17(24)22-19-10-12-9-11-3-1-2-4-15(11)21-16(12)23/h1-10H,(H,21,23)(H2,20,22,24)/b19-10+.
What are the key properties of 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea has a molecular weight of 340.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135731168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).