1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C20H18F3N3OS — CID 7136889

IUPAC1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H18F3N3OS/c1-12-2-3-13-11-14(18(27)26-17(13)10-12)8-9-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyUPXCDILXYFRKNA-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.38
Rot. Bonds4

About 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 7136889) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID7136889
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H18F3N3OS/c1-12-2-3-13-11-14(18(27)26-17(13)10-12)8-9-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyUPXCDILXYFRKNA-UHFFFAOYSA-N
XLogP4.38
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136867
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
6-methyl-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 113207376
1-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
4-acetamido-N-[2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110662798
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110423215
(E)-2-methyl-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylprop-2-enamide
CID 110616795
2,4-dichloro-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 4147135
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]pyridine-2-carboxamide
CID 110662758
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]adamantane-1-carboxamide
CID 5084533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 7136889) is 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1ccc2cc(CCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UPXCDILXYFRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-2-3-13-11-14(18(27)26-17(13)10-12)8-9-24-19(28)25-16-6-4-15(5-7-16)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 405.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).