1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea

C18H12ClF3N4O2S — CID 56931558

IUPAC1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C18H12ClF3N4O2S/c19-9-3-1-4-10(7-9)24-17(29)26-25-16(28)12-8-23-14-11(15(12)27)5-2-6-13(14)18(20,21)22/h1-8H,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyIFCAYSMZRPZLLC-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.83
Rot. Bonds2

About 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea

1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea (PubChem CID 56931558) has the molecular formula C18H12ClF3N4O2S and a molecular weight of 440.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
PubChem CID56931558
Molecular FormulaC18H12ClF3N4O2S
Molecular Weight440.83 g/mol
Exact Mass440.03
IUPAC Name1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C18H12ClF3N4O2S/c19-9-3-1-4-10(7-9)24-17(29)26-25-16(28)12-8-23-14-11(15(12)27)5-2-6-13(14)18(20,21)22/h1-8H,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyIFCAYSMZRPZLLC-UHFFFAOYSA-N
XLogP3.83
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.83
H-Bond Donors ≤ 54
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

N-(3-chlorophenyl)-4-oxo-8-(sulfanylmethyl)-1H-quinoline-3-carboxamide
CID 141109811
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
N-(3-chlorophenyl)-6,8-dimethyl-4-oxo-1H-quinoline-3-carboxamide
CID 141109827
N-(3-chlorophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849727
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 53246411
N-(2-methoxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589534
N-(7-chloro-2,8-dimethylquinolin-4-yl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 43860381
4-oxo-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589550
1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2445541
1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 161440441
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea (CID 56931558) is 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea is O=C(NNC(=S)Nc1cccc(Cl)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea?
The InChIKey is IFCAYSMZRPZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2S/c19-9-3-1-4-10(7-9)24-17(29)26-25-16(28)12-8-23-14-11(15(12)27)5-2-6-13(14)18(20,21)22/h1-8H,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea has a molecular weight of 440.83 g/mol, XLogP of 3.83, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea is sourced from PubChem (CID 56931558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).