2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium

C24H31N4OS+ — CID 6970289

IUPAC2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
SMILESCc1cccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1
InChIInChI=1S/C24H30N4OS/c1-16-7-6-8-20(12-16)25-24(30)28(10-9-27(4)5)15-19-14-21-18(3)11-17(2)13-22(21)26-23(19)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29)/p+1
InChIKeyYRZCWPBDMRXDIW-UHFFFAOYSA-O
MW423.61 g/mol
LogP2.80
Rot. Bonds6

About 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium

2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium (PubChem CID 6970289) has the molecular formula C24H31N4OS+ and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
PubChem CID6970289
Molecular FormulaC24H31N4OS+
Molecular Weight423.61 g/mol
Exact Mass423.22
IUPAC Name2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
SMILESCc1cccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1
InChIInChI=1S/C24H30N4OS/c1-16-7-6-8-20(12-16)25-24(30)28(10-9-27(4)5)15-19-14-21-18(3)11-17(2)13-22(21)26-23(19)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29)/p+1
InChIKeyYRZCWPBDMRXDIW-UHFFFAOYSA-O
XLogP2.80
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970285
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
CID 3174093
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1133569
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3173903

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium (CID 6970289) is 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium is Cc1cccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1.
What is the InChIKey of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The InChIKey is YRZCWPBDMRXDIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4OS/c1-16-7-6-8-20(12-16)25-24(30)28(10-9-27(4)5)15-19-14-21-18(3)11-17(2)13-22(21)26-23(19)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29)/p+1.
What are the key properties of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium has a molecular weight of 423.61 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 6970289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).