N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine

C15H24N2O2S — CID 107365146

IUPACN'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
SMILESNCCCN(Cc1ccccc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H24N2O2S/c16-9-4-10-17(13-14-5-2-1-3-6-14)15-7-11-20(18,19)12-8-15/h1-3,5-6,15H,4,7-13,16H2
InChIKeyTXFGXNZCYNHRQY-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.41
Rot. Bonds6

About N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine

N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine (PubChem CID 107365146) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
PubChem CID107365146
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
SMILESNCCCN(Cc1ccccc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H24N2O2S/c16-9-4-10-17(13-14-5-2-1-3-6-14)15-7-11-20(18,19)12-8-15/h1-3,5-6,15H,4,7-13,16H2
InChIKeyTXFGXNZCYNHRQY-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
N'-benzyl-N'-(1-methylpyrrolidin-3-yl)propane-1,3-diamine
CID 107365088
N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
CID 107364845
4-[3-aminopropyl(benzyl)amino]azepan-2-one
CID 107367035
N'-benzyl-N'-(oxan-4-yl)ethane-1,2-diamine
CID 63937836
N'-cyclopropyl-N'-[(3-fluorophenyl)methyl]propane-1,3-diamine
CID 43137498
4-N-benzyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine
CID 23882631
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N'-benzyl-N'-(2-ethyloxan-4-yl)propane-1,3-diamine
CID 107364877
N'-cyclobutyl-N'-[[4-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875025
N'-cyclopropyl-N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 59862645
N'-cyclobutyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875051

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine (CID 107365146) is N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine is NCCCN(Cc1ccccc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine?
The InChIKey is TXFGXNZCYNHRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c16-9-4-10-17(13-14-5-2-1-3-6-14)15-7-11-20(18,19)12-8-15/h1-3,5-6,15H,4,7-13,16H2.
What are the key properties of N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine?
N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine has a molecular weight of 296.44 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine is sourced from PubChem (CID 107365146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).