3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium

C22H35N4OS+ — CID 7116789

IUPAC3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCCCCNC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-7-9-23-22(28)26(11-8-10-25(4)5)15-18-14-19-17(3)12-16(2)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27)/p+1
InChIKeyRDISVKKTYDLGQZ-UHFFFAOYSA-O
MW403.62 g/mol
LogP2.16
Rot. Bonds9

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

3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (PubChem CID 7116789) has the molecular formula C22H35N4OS+ and a molecular weight of 403.62 g/mol. Its IUPAC name is 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
PubChem CID7116789
Molecular FormulaC22H35N4OS+
Molecular Weight403.62 g/mol
Exact Mass403.25
IUPAC Name3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
SMILESCCCCNC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-7-9-23-22(28)26(11-8-10-25(4)5)15-18-14-19-17(3)12-16(2)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27)/p+1
InChIKeyRDISVKKTYDLGQZ-UHFFFAOYSA-O
XLogP2.16
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108370
3-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171199
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173911
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3185959
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970289
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473
3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171218
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556

Frequently Asked Questions

What is the IUPAC name of 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium (CID 7116789) is 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is CCCCNC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
The InChIKey is RDISVKKTYDLGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N4OS/c1-6-7-9-23-22(28)26(11-8-10-25(4)5)15-18-14-19-17(3)12-16(2)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27)/p+1.
What are the key properties of 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium?
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium has a molecular weight of 403.62 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7116789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).