2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol

C9H15N3O2S — CID 23342744

IUPAC2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol
SMILESC#CCCCN/C(=C/[N+](=O)[O-])NCCS
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-5-10-9(8-12(13)14)11-6-7-15/h1,8,10-11,15H,3-7H2/b9-8-
InChIKeyIWIWOGPUUNCQTE-HJWRWDBZSA-N
MW229.30 g/mol
LogP0.58
Rot. Bonds8

About 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol

2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol (PubChem CID 23342744) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol
PubChem CID23342744
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol
SMILESC#CCCCN/C(=C/[N+](=O)[O-])NCCS
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-5-10-9(8-12(13)14)11-6-7-15/h1,8,10-11,15H,3-7H2/b9-8-
InChIKeyIWIWOGPUUNCQTE-HJWRWDBZSA-N
XLogP0.58
TPSA67.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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': '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-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol?
The IUPAC name of 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol (CID 23342744) is 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol.
What is the SMILES notation for 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol?
The canonical SMILES for 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol is C#CCCCN/C(=C/[N+](=O)[O-])NCCS.
What is the InChIKey of 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol?
The InChIKey is IWIWOGPUUNCQTE-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-3-4-5-10-9(8-12(13)14)11-6-7-15/h1,8,10-11,15H,3-7H2/b9-8-.
What are the key properties of 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol?
2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol has a molecular weight of 229.30 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-nitro-1-(pent-4-ynylamino)ethenyl]amino]ethanethiol is sourced from PubChem (CID 23342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).