2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol

C8H13N3O2S — CID 74042583

IUPAC2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol
SMILESC#CCCNC(=C[N+](=O)[O-])NCCS
InChIInChI=1S/C8H13N3O2S/c1-2-3-4-9-8(7-11(12)13)10-5-6-14/h1,7,9-10,14H,3-6H2
InChIKeyDYJLQRJKTOJKIK-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.19
Rot. Bonds7

About 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol

2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol (PubChem CID 74042583) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol
PubChem CID74042583
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol
SMILESC#CCCNC(=C[N+](=O)[O-])NCCS
InChIInChI=1S/C8H13N3O2S/c1-2-3-4-9-8(7-11(12)13)10-5-6-14/h1,7,9-10,14H,3-6H2
InChIKeyDYJLQRJKTOJKIK-UHFFFAOYSA-N
XLogP0.19
TPSA67.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.19
H-Bond Donors ≤ 53
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'}, {'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-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol?
The IUPAC name of 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol (CID 74042583) is 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol.
What is the SMILES notation for 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol?
The canonical SMILES for 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol is C#CCCNC(=C[N+](=O)[O-])NCCS.
What is the InChIKey of 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol?
The InChIKey is DYJLQRJKTOJKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-2-3-4-9-8(7-11(12)13)10-5-6-14/h1,7,9-10,14H,3-6H2.
What are the key properties of 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol?
2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol has a molecular weight of 215.28 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(but-3-ynylamino)-2-nitroethenyl]amino]ethanethiol is sourced from PubChem (CID 74042583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).