(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol

C10H11N3O2S2 — CID 143408863

IUPAC(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol
SMILESNc1cnccc1SC/C=C/C=C(\S)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2S2/c11-8-7-12-5-4-9(8)17-6-2-1-3-10(16)13(14)15/h1-5,7,16H,6,11H2/b2-1+,10-3-
InChIKeyKDLXCEJXHBTIMC-BNHHILBFSA-N
MW269.35 g/mol
LogP2.36
Rot. Bonds5

About (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol

(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol (PubChem CID 143408863) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol
PubChem CID143408863
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol
SMILESNc1cnccc1SC/C=C/C=C(\S)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2S2/c11-8-7-12-5-4-9(8)17-6-2-1-3-10(16)13(14)15/h1-5,7,16H,6,11H2/b2-1+,10-3-
InChIKeyKDLXCEJXHBTIMC-BNHHILBFSA-N
XLogP2.36
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-phenylprop-2-enyl]sulfanylpyridin-3-amine
CID 43300182
(1Z,3E)-5-[[3-(methylideneamino)-4-pyridinyl]sulfanyl]-1-nitrosopenta-1,3-diene-1-thiol
CID 143408171
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol
CID 143408391
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
3-[(3-amino-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 66103074
2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798
2-[(3-amino-4-pyridinyl)sulfanyl]-N-cycloheptylacetamide
CID 43299948
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43299864
4-(2-chloroprop-2-enylsulfanyl)pyridin-3-amine
CID 43300179
2-[(3-amino-4-pyridinyl)sulfanyl]-N-propylacetamide
CID 43300145
4-(2-methylsulfonylethylsulfanyl)pyridin-3-amine
CID 60917186

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol (CID 143408863) is (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol is Nc1cnccc1SC/C=C/C=C(\S)[N+](=O)[O-].
What is the InChIKey of (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol?
The InChIKey is KDLXCEJXHBTIMC-BNHHILBFSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c11-8-7-12-5-4-9(8)17-6-2-1-3-10(16)13(14)15/h1-5,7,16H,6,11H2/b2-1+,10-3-.
What are the key properties of (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol?
(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol has a molecular weight of 269.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol is sourced from PubChem (CID 143408863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).