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

C23H18N4OS — CID 1354577

IUPAC1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H18N4OS/c28-22(26-27-23(29)24-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)(H2,24,27,29)
InChIKeyBNNDFMXTUZWVAA-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.53
Rot. Bonds3

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

1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea (PubChem CID 1354577) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
PubChem CID1354577
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H18N4OS/c28-22(26-27-23(29)24-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)(H2,24,27,29)
InChIKeyBNNDFMXTUZWVAA-UHFFFAOYSA-N
XLogP4.53
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.53
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-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
CID 12938019
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
CID 24651612
ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
CID 1297375
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 9425509
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
CID 171350748
2-phenyl-N'-(thiophene-2-carbonyl)quinoline-4-carbohydrazide
CID 7600821
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
N'-(2-methoxybenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 6734416
N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide
CID 87308908

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea (CID 1354577) is 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea is O=C(NNC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is BNNDFMXTUZWVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c28-22(26-27-23(29)24-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)(H2,24,27,29).
What are the key properties of 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 398.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 1354577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).