1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea

C20H21N3OS — CID 7136867

IUPAC1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H21N3OS/c1-13-4-7-17(8-5-13)22-20(25)21-10-9-16-12-15-6-3-14(2)11-18(15)23-19(16)24/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyASBNTOYUDMLTLZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.67
Rot. Bonds4

About 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea

1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 7136867) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID7136867
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H21N3OS/c1-13-4-7-17(8-5-13)22-20(25)21-10-9-16-12-15-6-3-14(2)11-18(15)23-19(16)24/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyASBNTOYUDMLTLZ-UHFFFAOYSA-N
XLogP3.67
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.67
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-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7136889
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
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-phenylbenzamide
CID 7080098
1-(4-chlorophenyl)-3-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 110324551
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
(E)-2-methyl-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylprop-2-enamide
CID 110616795
4-acetamido-N-[2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110662798
2,4-dichloro-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 4147135
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]adamantane-1-carboxamide
CID 5084533
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]pyridine-2-carboxamide
CID 110662758
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-phenylbutanamide
CID 3469942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea (CID 7136867) is 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is ASBNTOYUDMLTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-4-7-17(8-5-13)22-20(25)21-10-9-16-12-15-6-3-14(2)11-18(15)23-19(16)24/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 351.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 7136867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).