2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide

C13H10N4O3S — CID 138454481

IUPAC2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide
SMILESO=C(Nc1cccnc1[N+](=O)[O-])C(=S)Nc1ccccc1
InChIInChI=1S/C13H10N4O3S/c18-12(13(21)15-9-5-2-1-3-6-9)16-10-7-4-8-14-11(10)17(19)20/h1-8H,(H,15,21)(H,16,18)
InChIKeyDCUVGAAZSTUHJH-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.37
Rot. Bonds3

About 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide

2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide (PubChem CID 138454481) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide
PubChem CID138454481
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide
SMILESO=C(Nc1cccnc1[N+](=O)[O-])C(=S)Nc1ccccc1
InChIInChI=1S/C13H10N4O3S/c18-12(13(21)15-9-5-2-1-3-6-9)16-10-7-4-8-14-11(10)17(19)20/h1-8H,(H,15,21)(H,16,18)
InChIKeyDCUVGAAZSTUHJH-UHFFFAOYSA-N
XLogP2.37
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.37
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
2-[2-[(2-anilino-2-oxoethanethioyl)amino]anilino]-N-phenyl-2-sulfanylideneacetamide
CID 44665432
N'-(2-nitro-3-pyridinyl)benzohydrazide
CID 14387403
N-methyl-2-nitropyridin-3-amine
CID 555983
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
N'-(2-chloro-3-pyridinyl)-N-(4-nitrophenyl)oxamide
CID 108513126
4-[(2-nitro-3-pyridinyl)oxymethyl]-N-phenylbenzamide
CID 40662450
N,2,2-trimethyl-3-[(2-nitro-3-pyridinyl)amino]propanamide
CID 103823304
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid
CID 66716476

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide (CID 138454481) is 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide is O=C(Nc1cccnc1[N+](=O)[O-])C(=S)Nc1ccccc1.
What is the InChIKey of 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide?
The InChIKey is DCUVGAAZSTUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-12(13(21)15-9-5-2-1-3-6-9)16-10-7-4-8-14-11(10)17(19)20/h1-8H,(H,15,21)(H,16,18).
What are the key properties of 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide?
2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide has a molecular weight of 302.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(2-nitro-3-pyridinyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 138454481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).