3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide

C9H9N3O2S — CID 21271849

IUPAC3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide
SMILES[H]/N=C(\N)CC(=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2S/c10-9(11)5-8(15)6-3-1-2-4-7(6)12(13)14/h1-4H,5H2,(H3,10,11)
InChIKeyQTBOCZOMGVKEGL-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.64
Rot. Bonds4

About 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide

3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide (PubChem CID 21271849) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide.

Molecular Properties

Compound Name3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide
PubChem CID21271849
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide
SMILES[H]/N=C(\N)CC(=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2S/c10-9(11)5-8(15)6-3-1-2-4-7(6)12(13)14/h1-4H,5H2,(H3,10,11)
InChIKeyQTBOCZOMGVKEGL-UHFFFAOYSA-N
XLogP1.64
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
2-(2-nitrophenyl)ethanimidamide;hydrochloride
CID 172682235
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
[(2-nitrobenzoyl)amino]urea
CID 61061190
2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43439407
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
decyl 2-nitrobenzenecarboximidate
CID 11722704
[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
CID 135078857
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
1-(2-nitrophenyl)but-1-en-1-amine
CID 174514622

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide?
The IUPAC name of 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide (CID 21271849) is 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide.
What is the SMILES notation for 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide?
The canonical SMILES for 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide is [H]/N=C(\N)CC(=S)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide?
The InChIKey is QTBOCZOMGVKEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-9(11)5-8(15)6-3-1-2-4-7(6)12(13)14/h1-4H,5H2,(H3,10,11).
What are the key properties of 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide?
3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide has a molecular weight of 223.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide is sourced from PubChem (CID 21271849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).