1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea

C15H19N3OS — CID 7136969

IUPAC1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C15H19N3OS/c1-9-4-5-11-8-12(6-7-17-15(20)16-3)14(19)18-13(11)10(9)2/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyXCSAVOLRSLPKJJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.78
Rot. Bonds3

About 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea

1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea (PubChem CID 7136969) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
PubChem CID7136969
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C15H19N3OS/c1-9-4-5-11-8-12(6-7-17-15(20)16-3)14(19)18-13(11)10(9)2/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyXCSAVOLRSLPKJJ-UHFFFAOYSA-N
XLogP1.78
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.78
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-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 16814996
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylurea
CID 110326210
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-methylbenzamide
CID 4097912
2-(4-chlorophenyl)-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 110326206
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiophene-2-carboxamide
CID 12006147
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methoxybenzamide
CID 16814032
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 110415481
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenoxypropanamide
CID 110326207
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110325136

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea (CID 7136969) is 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea is CNC(=S)NCCc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea?
The InChIKey is XCSAVOLRSLPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-9-4-5-11-8-12(6-7-17-15(20)16-3)14(19)18-13(11)10(9)2/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea?
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea has a molecular weight of 289.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea is sourced from PubChem (CID 7136969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).