1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

C21H23N3OS — CID 7136903

IUPAC1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1cc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C21H23N3OS/c1-14-10-18-12-17(20(25)24-19(18)11-15(14)2)8-9-22-21(26)23-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyDMXPIVBULQMXKS-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.35
Rot. Bonds5

About 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (PubChem CID 7136903) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
PubChem CID7136903
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1cc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C21H23N3OS/c1-14-10-18-12-17(20(25)24-19(18)11-15(14)2)8-9-22-21(26)23-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyDMXPIVBULQMXKS-UHFFFAOYSA-N
XLogP3.35
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.35
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-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137050
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-methylbenzamide
CID 4077939
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 3240947
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171895
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1462381
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
CID 1462434
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-benzyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
CID 110415585
3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 110331634
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]cyclopentanecarboxamide
CID 4091360
1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1136840

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (CID 7136903) is 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is Cc1cc2cc(CCNC(=S)NCc3ccccc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The InChIKey is DMXPIVBULQMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14-10-18-12-17(20(25)24-19(18)11-15(14)2)8-9-22-21(26)23-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea has a molecular weight of 365.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is sourced from PubChem (CID 7136903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).