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

C25H22ClN3OS — CID 1140358

IUPAC1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C25H22ClN3OS/c1-17-10-11-19-13-20(24(30)28-23(19)12-17)16-29(15-18-6-3-2-4-7-18)25(31)27-22-9-5-8-21(26)14-22/h2-14H,15-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyKEDJDKXXXRJFAI-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.89
Rot. Bonds5

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

1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1140358) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1140358
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC Name1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C25H22ClN3OS/c1-17-10-11-19-13-20(24(30)28-23(19)12-17)16-29(15-18-6-3-2-4-7-18)25(31)27-22-9-5-8-21(26)14-22/h2-14H,15-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyKEDJDKXXXRJFAI-UHFFFAOYSA-N
XLogP5.89
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3353793
3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1136871
1-benzyl-3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462413
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
CID 1150008
1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171320
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449305
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1140358) is 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc2cc(CN(Cc3ccccc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1.
What is the InChIKey of 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is KEDJDKXXXRJFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-17-10-11-19-13-20(24(30)28-23(19)12-17)16-29(15-18-6-3-2-4-7-18)25(31)27-22-9-5-8-21(26)14-22/h2-14H,15-16H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 447.99 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1140358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).