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

C23H17ClN4OS — CID 3005269

IUPAC1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H17ClN4OS/c24-16-10-12-17(13-11-16)25-23(30)28-27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H,27,29)(H2,25,28,30)
InChIKeyWPMSALVSBQFVIF-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.19
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea (PubChem CID 3005269) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
PubChem CID3005269
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H17ClN4OS/c24-16-10-12-17(13-11-16)25-23(30)28-27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H,27,29)(H2,25,28,30)
InChIKeyWPMSALVSBQFVIF-UHFFFAOYSA-N
XLogP5.19
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
N-(4-chlorophenyl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3131336
N-(4-carbamoylphenyl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 1222709
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
CID 12938019
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
CID 171350748
2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]quinoline-4-carboxamide
CID 4052341
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
N'-(4-chlorophenyl)sulfonyl-2-phenylquinoline-4-carbohydrazide
CID 2405730
ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
CID 1297375
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
N-(5-chloro-2-hydroxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1310618

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea (CID 3005269) is 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is WPMSALVSBQFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c24-16-10-12-17(13-11-16)25-23(30)28-27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H,27,29)(H2,25,28,30).
What are the key properties of 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 432.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 3005269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).