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

C20H20ClN3OS — CID 7136962

IUPAC1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H20ClN3OS/c1-12-3-4-13(2)18-17(12)11-14(19(25)24-18)9-10-22-20(26)23-16-7-5-15(21)6-8-16/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyHFXZBXDDZPCAMJ-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.33
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (PubChem CID 7136962) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
PubChem CID7136962
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H20ClN3OS/c1-12-3-4-13(2)18-17(12)11-14(19(25)24-18)9-10-22-20(26)23-16-7-5-15(21)6-8-16/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyHFXZBXDDZPCAMJ-UHFFFAOYSA-N
XLogP4.33
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.33
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-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
1-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
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-phenylpropanamide
CID 5121477
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462858
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 4191562
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,5-dimethylbenzamide
CID 3460766
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136867
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (CID 7136962) is 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is Cc1ccc(C)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(Cl)cc3)cc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The InChIKey is HFXZBXDDZPCAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-12-3-4-13(2)18-17(12)11-14(19(25)24-18)9-10-22-20(26)23-16-7-5-15(21)6-8-16/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea has a molecular weight of 385.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is sourced from PubChem (CID 7136962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).