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

C23H17BrN4OS — CID 21148817

IUPAC1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESNC(=S)N(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN4OS/c24-16-10-12-17(13-11-16)28(23(25)30)27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H2,25,30)(H,27,29)
InChIKeyYDKSYJJFAUAGOF-UHFFFAOYSA-N
MW477.39 g/mol
LogP5.06
Rot. Bonds3

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

1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea (PubChem CID 21148817) has the molecular formula C23H17BrN4OS and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
PubChem CID21148817
Molecular FormulaC23H17BrN4OS
Molecular Weight477.39 g/mol
Exact Mass476.03
IUPAC Name1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
SMILESNC(=S)N(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN4OS/c24-16-10-12-17(13-11-16)28(23(25)30)27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H2,25,30)(H,27,29)
InChIKeyYDKSYJJFAUAGOF-UHFFFAOYSA-N
XLogP5.06
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.06
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-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-1-(4-chlorophenyl)urea
CID 22305706
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148811
2-(4-bromophenyl)-N-(3,5-dimethylphenyl)quinoline-4-carboxamide
CID 2163425
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
2-(4-bromophenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 5116892
2-(4-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)quinoline-4-carboxamide
CID 1358287
2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
CID 5213202
N-(2-carbamoyl-4,5-difluorophenyl)-2-phenylquinoline-4-carboxamide
CID 166336345
2-(4-bromophenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 4289589
benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 1221571
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea (CID 21148817) is 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea is NC(=S)N(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is YDKSYJJFAUAGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4OS/c24-16-10-12-17(13-11-16)28(23(25)30)27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H2,25,30)(H,27,29).
What are the key properties of 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea?
1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 477.39 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 21148817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).