3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium

C20H29N4O4S+ — CID 7116442

IUPAC3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H28N4O4S/c1-23(2)6-3-5-21-20(29)24(7-4-8-25)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)26/h9-11,25H,3-8,12-13H2,1-2H3,(H,21,29)(H,22,26)/p+1
InChIKeyKGADZWFOWMWLOM-UHFFFAOYSA-O
MW421.54 g/mol
LogP-0.15
Rot. Bonds9

About 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium

3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 7116442) has the molecular formula C20H29N4O4S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
PubChem CID7116442
Molecular FormulaC20H29N4O4S+
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H28N4O4S/c1-23(2)6-3-5-21-20(29)24(7-4-8-25)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)26/h9-11,25H,3-8,12-13H2,1-2H3,(H,21,29)(H,22,26)/p+1
InChIKeyKGADZWFOWMWLOM-UHFFFAOYSA-O
XLogP-0.15
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175676
1-[2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 4187521
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
3-[3-(dimethylamino)propyl]-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175881
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175631
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
7-[[2-hydroxyethyl(methyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 91823152
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium (CID 7116442) is 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The InChIKey is KGADZWFOWMWLOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O4S/c1-23(2)6-3-5-21-20(29)24(7-4-8-25)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)26/h9-11,25H,3-8,12-13H2,1-2H3,(H,21,29)(H,22,26)/p+1.
What are the key properties of 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium has a molecular weight of 421.54 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7116442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).