1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine

C15H20N2O2S2 — CID 62699057

IUPAC1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)c1csc2ccccc12
InChIInChI=1S/C15H20N2O2S2/c1-17(11-6-7-21(18,19)10-11)14(8-16)13-9-20-15-5-3-2-4-12(13)15/h2-5,9,11,14H,6-8,10,16H2,1H3
InChIKeyHHAAOSJJNIOIQG-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.02
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine (PubChem CID 62699057) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
PubChem CID62699057
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)c1csc2ccccc12
InChIInChI=1S/C15H20N2O2S2/c1-17(11-6-7-21(18,19)10-11)14(8-16)13-9-20-15-5-3-2-4-12(13)15/h2-5,9,11,14H,6-8,10,16H2,1H3
InChIKeyHHAAOSJJNIOIQG-UHFFFAOYSA-N
XLogP2.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 62698680
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 43648660
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905569
1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 78991737
1-(1-benzothiophen-3-yl)-N-(cyclopropylmethyl)-N-propylethane-1,2-diamine
CID 62698501
1-[2-amino-1-(1-benzothiophen-3-yl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165928

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine (CID 62699057) is 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine is CN(C1CCS(=O)(=O)C1)C(CN)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The InChIKey is HHAAOSJJNIOIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-17(11-6-7-21(18,19)10-11)14(8-16)13-9-20-15-5-3-2-4-12(13)15/h2-5,9,11,14H,6-8,10,16H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine has a molecular weight of 324.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 62699057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).