4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide

C16H15N3O4S2 — CID 4201624

IUPAC4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S2/c17-15(18-20)11-3-6-14(13(9-11)19(21)22)23-12-4-1-10(2-5-12)16-24-7-8-25-16/h1-6,9,16,20H,7-8H2,(H2,17,18)
InChIKeyMZNCDCKMCIGMHT-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.96
Rot. Bonds5

About 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide

4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 4201624) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID4201624
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Name4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S2/c17-15(18-20)11-3-6-14(13(9-11)19(21)22)23-12-4-1-10(2-5-12)16-24-7-8-25-16/h1-6,9,16,20H,7-8H2,(H2,17,18)
InChIKeyMZNCDCKMCIGMHT-UHFFFAOYSA-N
XLogP3.96
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 4201624) is 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide is NC(=NO)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is MZNCDCKMCIGMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c17-15(18-20)11-3-6-14(13(9-11)19(21)22)23-12-4-1-10(2-5-12)16-24-7-8-25-16/h1-6,9,16,20H,7-8H2,(H2,17,18).
What are the key properties of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 377.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 4201624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).