2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol

C7H11N3O2S — CID 74042582

IUPAC2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol
SMILESC#CCNC(=C[N+](=O)[O-])NCCS
InChIInChI=1S/C7H11N3O2S/c1-2-3-8-7(6-10(11)12)9-4-5-13/h1,6,8-9,13H,3-5H2
InChIKeyAEYSHIJUYDJIHX-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.20
Rot. Bonds6

About 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol

2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol (PubChem CID 74042582) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol
PubChem CID74042582
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol
SMILESC#CCNC(=C[N+](=O)[O-])NCCS
InChIInChI=1S/C7H11N3O2S/c1-2-3-8-7(6-10(11)12)9-4-5-13/h1,6,8-9,13H,3-5H2
InChIKeyAEYSHIJUYDJIHX-UHFFFAOYSA-N
XLogP-0.20
TPSA67.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol?
The IUPAC name of 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol (CID 74042582) is 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol?
The canonical SMILES for 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol is C#CCNC(=C[N+](=O)[O-])NCCS.
What is the InChIKey of 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol?
The InChIKey is AEYSHIJUYDJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-3-8-7(6-10(11)12)9-4-5-13/h1,6,8-9,13H,3-5H2.
What are the key properties of 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol?
2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol has a molecular weight of 201.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-1-(prop-2-ynylamino)ethenyl]amino]ethanethiol is sourced from PubChem (CID 74042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).