1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea

C23H16ClN5O3S — CID 171350748

IUPAC1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C23H16ClN5O3S/c24-19-7-3-1-6-17(19)21-13-18(16-5-2-4-8-20(16)26-21)22(30)27-28-23(33)25-14-9-11-15(12-10-14)29(31)32/h1-13H,(H,27,30)(H2,25,28,33)
InChIKeyPVJVBMUAYVDRBV-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.09
Rot. Bonds4

About 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea

1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 171350748) has the molecular formula C23H16ClN5O3S and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID171350748
Molecular FormulaC23H16ClN5O3S
Molecular Weight477.93 g/mol
Exact Mass477.07
IUPAC Name1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C23H16ClN5O3S/c24-19-7-3-1-6-17(19)21-13-18(16-5-2-4-8-20(16)26-21)22(30)27-28-23(33)25-14-9-11-15(12-10-14)29(31)32/h1-13H,(H,27,30)(H2,25,28,33)
InChIKeyPVJVBMUAYVDRBV-UHFFFAOYSA-N
XLogP5.09
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
2-(2-chlorophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1220548
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
2-(2-chlorophenyl)-N'-(pyridine-3-carbonyl)quinoline-4-carbohydrazide
CID 26641277
2-(2-chlorophenyl)-N'-(furan-3-carbonyl)quinoline-4-carbohydrazide
CID 27020677
2-(2-chlorophenyl)-N'-(2-chloropyridine-4-carbonyl)quinoline-4-carbohydrazide
CID 46523882
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
N-(2-amino-2-oxoethoxy)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 167970107

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea (CID 171350748) is 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea is O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is PVJVBMUAYVDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O3S/c24-19-7-3-1-6-17(19)21-13-18(16-5-2-4-8-20(16)26-21)22(30)27-28-23(33)25-14-9-11-15(12-10-14)29(31)32/h1-13H,(H,27,30)(H2,25,28,33).
What are the key properties of 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 477.93 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 171350748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).