1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine

C6H13N3O2S — CID 71407516

IUPAC1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSC
InChIInChI=1S/C6H13N3O2S/c1-7-6(5-9(10)11)8-3-4-12-2/h5,7-8H,3-4H2,1-2H3
InChIKeyODVCPJQVQGTRRA-UHFFFAOYSA-N
MW191.26 g/mol
LogP0.23
Rot. Bonds6

About 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine

1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine (PubChem CID 71407516) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine
PubChem CID71407516
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCSC
InChIInChI=1S/C6H13N3O2S/c1-7-6(5-9(10)11)8-3-4-12-2/h5,7-8H,3-4H2,1-2H3
InChIKeyODVCPJQVQGTRRA-UHFFFAOYSA-N
XLogP0.23
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-(2-methylsulfanylethyl)-2-(nitromethylidene)imidazolidine
CID 10198138
N-(2-Mercaptoethyl)-N'-methyl-2-nitro-1,1-ethenediamine
CID 181798
Imidazolidine, 1-(2-(methylthio)ethyl)-2-(nitromethylene)-
CID 3037353
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
CID 3037436
2-[[(E)-1-amino-2-nitroethenyl]amino]ethanethiol
CID 20390982
1,1'-N-(Methylenebis(sulfanediylethylene))bis(N'-methyl-2-nitroethene-1,1-diamine)
CID 72942018
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanesulfinate
CID 139596262
1-(2-Methylsulfanylethyl)-2-(nitromethylidene)imidazolidine
CID 178510
2-[[(Z)-1-(but-2-ynylamino)-2-nitroethenyl]amino]ethanethiol
CID 23342754
2-[(1-Amino-2-nitroethenyl)amino]ethanethiol
CID 73677556
2-[[1-(But-2-ynylamino)-2-nitroethenyl]amino]ethanethiol
CID 74042589
N-methyl-2-methylsulfanyl-1-nitroethenamine
CID 87973047

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine (CID 71407516) is 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCSC.
What is the InChIKey of 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine?
The InChIKey is ODVCPJQVQGTRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c1-7-6(5-9(10)11)8-3-4-12-2/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine?
1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine has a molecular weight of 191.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N'-(2-methylsulfanylethyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 71407516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).