1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea

C21H23N3OS — CID 7136945

IUPAC1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H23N3OS/c1-13-4-8-17(9-5-13)23-21(26)22-11-10-16-12-18-14(2)6-7-15(3)19(18)24-20(16)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyLIVPYODISHNURP-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.98
Rot. Bonds4

About 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea

1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 7136945) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID7136945
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H23N3OS/c1-13-4-8-17(9-5-13)23-21(26)22-11-10-16-12-18-14(2)6-7-15(3)19(18)24-20(16)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyLIVPYODISHNURP-UHFFFAOYSA-N
XLogP3.98
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.98
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-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136962
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 4191562
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136867
1-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 7137035
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,5-dimethylbenzamide
CID 3460766
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylpropanamide
CID 5121477
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylbenzamide
CID 5017374
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7136889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea (CID 7136945) is 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is LIVPYODISHNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-13-4-8-17(9-5-13)23-21(26)22-11-10-16-12-18-14(2)6-7-15(3)19(18)24-20(16)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 365.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 7136945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).