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

C22H25N3O2S — CID 7136958

IUPAC1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C22H25N3O2S/c1-13-5-8-19(27-4)18(11-13)24-22(28)23-10-9-16-12-17-14(2)6-7-15(3)20(17)25-21(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,28)
InChIKeyRWZJFCPCKUYKRX-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.99
Rot. Bonds5

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

1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 7136958) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID7136958
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C22H25N3O2S/c1-13-5-8-19(27-4)18(11-13)24-22(28)23-10-9-16-12-17-14(2)6-7-15(3)20(17)25-21(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,28)
InChIKeyRWZJFCPCKUYKRX-UHFFFAOYSA-N
XLogP3.99
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.99
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-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
CID 7137023
1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136962
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 7137035
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 7080770
N-[2-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylpropanamide
CID 110602465
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]-4-methylbenzamide
CID 4191562
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea (CID 7136958) is 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)NCCc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is RWZJFCPCKUYKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-5-8-19(27-4)18(11-13)24-22(28)23-10-9-16-12-17-14(2)6-7-15(3)20(17)25-21(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,28).
What are the key properties of 1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea?
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 7136958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).