1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea

C25H20F3N3OS — CID 10050230

IUPAC1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCc4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C25H20F3N3OS/c26-25(27,28)21-14-23(32)31-22-11-8-18(13-20(21)22)12-16-6-9-19(10-7-16)30-24(33)29-15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,31,32)(H2,29,30,33)
InChIKeyZKZDUSJVBXMBMW-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.62
Rot. Bonds5

About 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea

1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea (PubChem CID 10050230) has the molecular formula C25H20F3N3OS and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
PubChem CID10050230
Molecular FormulaC25H20F3N3OS
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCc4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C25H20F3N3OS/c26-25(27,28)21-14-23(32)31-22-11-8-18(13-20(21)22)12-16-6-9-19(10-7-16)30-24(33)29-15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,31,32)(H2,29,30,33)
InChIKeyZKZDUSJVBXMBMW-UHFFFAOYSA-N
XLogP5.62
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-thiourea
CID 1138259
3-[2-(dimethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(4-methylphenyl)thiourea
CID 1166152
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169207
1-(2-Dimethylamino-ethyl)-1-(6,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 3172528
3-[2-(Diethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-phenylthiourea
CID 3172617
3-[3-(Dimethylamino)propyl]-3-[(8-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(2-phenylethyl)thiourea
CID 3184444
3-[3-(Dimethylamino)propyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(2-phenylethyl)thiourea
CID 3185798
1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185900
1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 1138260
3-[2-(dimethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-methylphenyl)thiourea
CID 1141819
1-(2-Dimethylamino-ethyl)-1-(6,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-m-tolyl-thiourea
CID 1141823
3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide
CID 2095806

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea (CID 10050230) is 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCc4ccccc4)cc3)ccc2[nH]1.
What is the InChIKey of 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The InChIKey is ZKZDUSJVBXMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3OS/c26-25(27,28)21-14-23(32)31-22-11-8-18(13-20(21)22)12-16-6-9-19(10-7-16)30-24(33)29-15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,31,32)(H2,29,30,33).
What are the key properties of 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea has a molecular weight of 467.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea is sourced from PubChem (CID 10050230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).