3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium

C19H29N4O2S+ — CID 7116775

IUPAC3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCCNC(=S)N(CCC[NH+](C)C)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C19H28N4O2S/c1-5-20-19(26)23(10-6-9-22(2)3)13-15-11-14-12-16(25-4)7-8-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)/p+1
InChIKeyLELPARYFZWXEJS-UHFFFAOYSA-O
MW377.53 g/mol
LogP0.77
Rot. Bonds8

About 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium

3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (PubChem CID 7116775) has the molecular formula C19H29N4O2S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
PubChem CID7116775
Molecular FormulaC19H29N4O2S+
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCCNC(=S)N(CCC[NH+](C)C)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C19H28N4O2S/c1-5-20-19(26)23(10-6-9-22(2)3)13-15-11-14-12-16(25-4)7-8-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)/p+1
InChIKeyLELPARYFZWXEJS-UHFFFAOYSA-O
XLogP0.77
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116751
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
3-[(4-methoxyphenyl)carbamoyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7141157
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657

Frequently Asked Questions

What is the IUPAC name of 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (CID 7116775) is 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is CCNC(=S)N(CCC[NH+](C)C)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The InChIKey is LELPARYFZWXEJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O2S/c1-5-20-19(26)23(10-6-9-22(2)3)13-15-11-14-12-16(25-4)7-8-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)/p+1.
What are the key properties of 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium has a molecular weight of 377.53 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7116775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).