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

C26H21ClF3N3OS — CID 11756268

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCCc4ccc(Cl)cc4)cc3)ccc2[nH]1
InChIInChI=1S/C26H21ClF3N3OS/c27-19-6-1-16(2-7-19)11-12-31-25(35)32-20-8-3-17(4-9-20)13-18-5-10-23-21(14-18)22(26(28,29)30)15-24(34)33-23/h1-10,14-15H,11-13H2,(H,33,34)(H2,31,32,35)
InChIKeyJGXOLNJAQOJCGW-UHFFFAOYSA-N
MW515.99 g/mol
LogP6.32
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea (PubChem CID 11756268) has the molecular formula C26H21ClF3N3OS and a molecular weight of 515.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
PubChem CID11756268
Molecular FormulaC26H21ClF3N3OS
Molecular Weight515.99 g/mol
Exact Mass515.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCCc4ccc(Cl)cc4)cc3)ccc2[nH]1
InChIInChI=1S/C26H21ClF3N3OS/c27-19-6-1-16(2-7-19)11-12-31-25(35)32-20-8-3-17(4-9-20)13-18-5-10-23-21(14-18)22(26(28,29)30)15-24(34)33-23/h1-10,14-15H,11-13H2,(H,33,34)(H2,31,32,35)
InChIKeyJGXOLNJAQOJCGW-UHFFFAOYSA-N
XLogP6.32
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea with MolForge

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Related Compounds

6-(bis(4-chlorophenyl)methyl)-4-((1-((trifluoromethyl)sulfonyl)piperidin-4-yl)amino)quinolin-2(1H)-one
CID 91844670
1-[2-(4-Chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 2917831
6-[(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
CID 145980256
6-[(4-chlorophenyl)-phenylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
CID 118329959
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
CID 3170899
(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 90676447
4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2910537
1-Methyl-1-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17594519
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-methyl-1-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]thiourea
CID 17596660
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3170915
1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-3-phenylthiourea
CID 9803957
1-benzyl-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea
CID 10050230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea (CID 11756268) is 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(NC(=S)NCCc4ccc(Cl)cc4)cc3)ccc2[nH]1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
The InChIKey is JGXOLNJAQOJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3OS/c27-19-6-1-16(2-7-19)11-12-31-25(35)32-20-8-3-17(4-9-20)13-18-5-10-23-21(14-18)22(26(28,29)30)15-24(34)33-23/h1-10,14-15H,11-13H2,(H,33,34)(H2,31,32,35).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea has a molecular weight of 515.99 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]thiourea is sourced from PubChem (CID 11756268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).