2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol

C9H15N3O2S — CID 23342771

IUPAC2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol
SMILESC#CC(C)(C)N/C(=C/[N+](=O)[O-])NCCS
InChIInChI=1S/C9H15N3O2S/c1-4-9(2,3)11-8(7-12(13)14)10-5-6-15/h1,7,10-11,15H,5-6H2,2-3H3/b8-7+
InChIKeyIXBPMPZRZDKMCJ-BQYQJAHWSA-N
MW229.30 g/mol
LogP0.58
Rot. Bonds6

About 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol

2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol (PubChem CID 23342771) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol
PubChem CID23342771
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol
SMILESC#CC(C)(C)N/C(=C/[N+](=O)[O-])NCCS
InChIInChI=1S/C9H15N3O2S/c1-4-9(2,3)11-8(7-12(13)14)10-5-6-15/h1,7,10-11,15H,5-6H2,2-3H3/b8-7+
InChIKeyIXBPMPZRZDKMCJ-BQYQJAHWSA-N
XLogP0.58
TPSA67.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol?
The IUPAC name of 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol (CID 23342771) is 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol.
What is the SMILES notation for 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol?
The canonical SMILES for 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol is C#CC(C)(C)N/C(=C/[N+](=O)[O-])NCCS.
What is the InChIKey of 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol?
The InChIKey is IXBPMPZRZDKMCJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-9(2,3)11-8(7-12(13)14)10-5-6-15/h1,7,10-11,15H,5-6H2,2-3H3/b8-7+.
What are the key properties of 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol?
2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol has a molecular weight of 229.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-(2-methylbut-3-yn-2-ylamino)-2-nitroethenyl]amino]ethanethiol is sourced from PubChem (CID 23342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).