1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C21H20F3N3OS — CID 7137007

IUPAC1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C21H20F3N3OS/c1-12-3-4-14-11-15(19(28)27-18(14)13(12)2)9-10-25-20(29)26-17-7-5-16(6-8-17)21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeySNJWQAZDXFRZOE-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.69
Rot. Bonds4

About 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 7137007) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID7137007
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1C
InChIInChI=1S/C21H20F3N3OS/c1-12-3-4-14-11-15(19(28)27-18(14)13(12)2)9-10-25-20(29)26-17-7-5-16(6-8-17)21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeySNJWQAZDXFRZOE-UHFFFAOYSA-N
XLogP4.69
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(7,8-dimethyl-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-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7136889
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
CID 7136969
1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 16814996
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylurea
CID 110326210
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136867
1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136962
2-(4-chlorophenyl)-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 110326206
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiophene-2-carboxamide
CID 12006147
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-methylbenzamide
CID 4097912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 7137007) is 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(7,8-dimethyl-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]c2c1C.
What is the InChIKey of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SNJWQAZDXFRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-12-3-4-14-11-15(19(28)27-18(14)13(12)2)9-10-25-20(29)26-17-7-5-16(6-8-17)21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,27,28)(H2,25,26,29).
What are the key properties of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 419.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7137007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).