4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol

C15H24N2O3S — CID 60885293

IUPAC4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
SMILESCN(CCCNC1CS(=O)(=O)CC1O)Cc1ccccc1
InChIInChI=1S/C15H24N2O3S/c1-17(10-13-6-3-2-4-7-13)9-5-8-16-14-11-21(19,20)12-15(14)18/h2-4,6-7,14-16,18H,5,8-12H2,1H3
InChIKeyJPWVWWUUDCHDRH-UHFFFAOYSA-N
MW312.43 g/mol
LogP0.26
Rot. Bonds7

About 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol

4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60885293) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
PubChem CID60885293
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
SMILESCN(CCCNC1CS(=O)(=O)CC1O)Cc1ccccc1
InChIInChI=1S/C15H24N2O3S/c1-17(10-13-6-3-2-4-7-13)9-5-8-16-14-11-21(19,20)12-15(14)18/h2-4,6-7,14-16,18H,5,8-12H2,1H3
InChIKeyJPWVWWUUDCHDRH-UHFFFAOYSA-N
XLogP0.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-methyl-N-(2-methylcyclohexyl)propane-1,3-diamine
CID 43081939
N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
CID 61308766
N'-benzyl-N'-methyl-N-(4-methylcyclohexyl)propane-1,3-diamine
CID 29287205
N'-benzyl-N'-methyl-N-piperidin-4-ylpropane-1,3-diamine
CID 54903001
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
N'-benzyl-N-(3,3-dimethylcyclopentyl)-N'-methylpropane-1,3-diamine
CID 80693376
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
CID 44657176
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342
N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol (CID 60885293) is 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol is CN(CCCNC1CS(=O)(=O)CC1O)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is JPWVWWUUDCHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-17(10-13-6-3-2-4-7-13)9-5-8-16-14-11-21(19,20)12-15(14)18/h2-4,6-7,14-16,18H,5,8-12H2,1H3.
What are the key properties of 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol?
4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 312.43 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60885293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).