1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

C18H26N4OS — CID 3172563

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C18H26N4OS/c1-12-8-14-10-15(17(23)20-16(14)9-13(12)2)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23)
InChIKeyFIGMGDZHVOJRQS-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (PubChem CID 3172563) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
PubChem CID3172563
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C18H26N4OS/c1-12-8-14-10-15(17(23)20-16(14)9-13(12)2)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23)
InChIKeyFIGMGDZHVOJRQS-UHFFFAOYSA-N
XLogP2.01
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108926
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970093
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
1-(2-hydroxyethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176115
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 169196854
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138234
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (CID 3172563) is 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is CNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The InChIKey is FIGMGDZHVOJRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12-8-14-10-15(17(23)20-16(14)9-13(12)2)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea has a molecular weight of 346.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is sourced from PubChem (CID 3172563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).