3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C20H20ClN3O2S — CID 3353793

IUPAC3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2cc(CN(CCO)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C20H20ClN3O2S/c1-13-5-6-14-10-15(19(26)23-18(14)9-13)12-24(7-8-25)20(27)22-17-4-2-3-16(21)11-17/h2-6,9-11,25H,7-8,12H2,1H3,(H,22,27)(H,23,26)
InChIKeySQBTZKGWULECEH-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.68
Rot. Bonds5

About 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3353793) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3353793
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2cc(CN(CCO)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C20H20ClN3O2S/c1-13-5-6-14-10-15(19(26)23-18(14)9-13)12-24(7-8-25)20(27)22-17-4-2-3-16(21)11-17/h2-6,9-11,25H,7-8,12H2,1H3,(H,22,27)(H,23,26)
InChIKeySQBTZKGWULECEH-UHFFFAOYSA-N
XLogP3.68
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140358
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374885
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176133
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
CID 1149703
N-(2-hydroxyethyl)-3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1452932
3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172724
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467390
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 3185880

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3353793) is 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc2cc(CN(CCO)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is SQBTZKGWULECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13-5-6-14-10-15(19(26)23-18(14)9-13)12-24(7-8-25)20(27)22-17-4-2-3-16(21)11-17/h2-6,9-11,25H,7-8,12H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 401.92 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).