1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine

C6H9N3O2S — CID 173408988

IUPAC1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine
SMILESC#CCNC(=C(N)SC)[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2S/c1-3-4-8-6(9(10)11)5(7)12-2/h1,8H,4,7H2,2H3
InChIKeyVYJATHBMXLLAEJ-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.07
Rot. Bonds4

About 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine

1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine (PubChem CID 173408988) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine.

Molecular Properties

Compound Name1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine
PubChem CID173408988
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine
SMILESC#CCNC(=C(N)SC)[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2S/c1-3-4-8-6(9(10)11)5(7)12-2/h1,8H,4,7H2,2H3
InChIKeyVYJATHBMXLLAEJ-UHFFFAOYSA-N
XLogP-0.07
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine?
The IUPAC name of 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine (CID 173408988) is 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine.
What is the SMILES notation for 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine?
The canonical SMILES for 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine is C#CCNC(=C(N)SC)[N+](=O)[O-].
What is the InChIKey of 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine?
The InChIKey is VYJATHBMXLLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-3-4-8-6(9(10)11)5(7)12-2/h1,8H,4,7H2,2H3.
What are the key properties of 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine?
1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine has a molecular weight of 187.22 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-nitro-N'-prop-2-ynylethene-1,2-diamine is sourced from PubChem (CID 173408988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).