1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

C20H21N3O2S — CID 7137050

IUPAC1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCOc1ccc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O2S/c1-25-17-8-7-15-11-16(19(24)23-18(15)12-17)9-10-21-20(26)22-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,23,24)(H2,21,22,26)
InChIKeyKZRMZRHWXRCNGV-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.74
Rot. Bonds6

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

1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (PubChem CID 7137050) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
PubChem CID7137050
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCOc1ccc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O2S/c1-25-17-8-7-15-11-16(19(24)23-18(15)12-17)9-10-21-20(26)22-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,23,24)(H2,21,22,26)
InChIKeyKZRMZRHWXRCNGV-UHFFFAOYSA-N
XLogP2.74
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.74
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-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136903
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
1-(2-ethyl-6-methylphenyl)-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137060
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 4258688
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136774
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-propylpentanamide
CID 4079737
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137542
benzyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7447354
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619629
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110326009
1-benzyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
CID 110415585
3-(3-methoxyphenyl)-N-[2-(2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 110414837

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (CID 7137050) is 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is COc1ccc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The InChIKey is KZRMZRHWXRCNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-17-8-7-15-11-16(19(24)23-18(15)12-17)9-10-21-20(26)22-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,23,24)(H2,21,22,26).
What are the key properties of 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea has a molecular weight of 367.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is sourced from PubChem (CID 7137050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).