N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

C13H20N2O2S — CID 43522871

IUPACN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H20N2O2S/c1-15(2)9-5-8-14-12-10-18(16,17)13-7-4-3-6-11(12)13/h3-4,6-7,12,14H,5,8-10H2,1-2H3
InChIKeyJDIYOWSMJILFDN-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.06
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 43522871) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID43522871
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H20N2O2S/c1-15(2)9-5-8-14-12-10-18(16,17)13-7-4-3-6-11(12)13/h3-4,6-7,12,14H,5,8-10H2,1-2H3
InChIKeyJDIYOWSMJILFDN-UHFFFAOYSA-N
XLogP1.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 43522871) is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JDIYOWSMJILFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(2)9-5-8-14-12-10-18(16,17)13-7-4-3-6-11(12)13/h3-4,6-7,12,14H,5,8-10H2,1-2H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 268.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 43522871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).