2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol

C5H11N3O2S — CID 3037436

IUPAC2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
SMILESCN/C(=C\[N+](=O)[O-])NCCS
InChIInChI=1S/C5H11N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h4,6-7,11H,2-3H2,1H3/b5-4+
InChIKeyJZCXCGRGVDXRDQ-SNAWJCMRSA-N
MW177.23 g/mol
LogP-0.20
Rot. Bonds5

About 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol

2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol (PubChem CID 3037436) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
PubChem CID3037436
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
SMILESCN/C(=C\[N+](=O)[O-])NCCS
InChIInChI=1S/C5H11N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h4,6-7,11H,2-3H2,1H3/b5-4+
InChIKeyJZCXCGRGVDXRDQ-SNAWJCMRSA-N
XLogP-0.20
TPSA67.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol?
The IUPAC name of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol (CID 3037436) is 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol.
What is the SMILES notation for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol?
The canonical SMILES for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol is CN/C(=C\[N+](=O)[O-])NCCS.
What is the InChIKey of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol?
The InChIKey is JZCXCGRGVDXRDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h4,6-7,11H,2-3H2,1H3/b5-4+.
What are the key properties of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol?
2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol has a molecular weight of 177.23 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol is sourced from PubChem (CID 3037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).