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

C24H20N4OS — CID 21148811

IUPAC1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cccc(N(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(N)=S)c1
InChIInChI=1S/C24H20N4OS/c1-16-8-7-11-18(14-16)28(24(25)30)27-23(29)20-15-22(17-9-3-2-4-10-17)26-21-13-6-5-12-19(20)21/h2-15H,1H3,(H2,25,30)(H,27,29)
InChIKeyZPKKDWHAMHYLMQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.61
Rot. Bonds3

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

1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea (PubChem CID 21148811) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
PubChem CID21148811
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cccc(N(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(N)=S)c1
InChIInChI=1S/C24H20N4OS/c1-16-8-7-11-18(14-16)28(24(25)30)27-23(29)20-15-22(17-9-3-2-4-10-17)26-21-13-6-5-12-19(20)21/h2-15H,1H3,(H2,25,30)(H,27,29)
InChIKeyZPKKDWHAMHYLMQ-UHFFFAOYSA-N
XLogP4.61
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
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-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148817
1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306374
N-(2-carbamoylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 2886854
1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea
CID 22305853
1-(3-chlorophenyl)-1-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]urea
CID 22305855
1-(3-chlorophenyl)-1-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]urea
CID 22305850
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
2-(3-methylphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 5113014
1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 22306063
2-(3-methylphenyl)-N-(5-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3595937
N-(2-bromophenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4159405
2-(3-methylphenyl)-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3663866

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea (CID 21148811) is 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea is Cc1cccc(N(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(N)=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is ZPKKDWHAMHYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-16-8-7-11-18(14-16)28(24(25)30)27-23(29)20-15-22(17-9-3-2-4-10-17)26-21-13-6-5-12-19(20)21/h2-15H,1H3,(H2,25,30)(H,27,29).
What are the key properties of 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 412.52 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 21148811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).