[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride

C6H7ClN4O2S — CID 134101557

IUPAC[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])Sc1ncccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-4(10(11)12)2-1-3-9-5;/h1-3H,(H3,7,8);1H
InChIKeyKTBDZVCRSWMNOY-UHFFFAOYSA-N
MW234.67 g/mol
LogP-3.84
Rot. Bonds2

About [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride

[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride (PubChem CID 134101557) has the molecular formula C6H7ClN4O2S and a molecular weight of 234.67 g/mol. Its IUPAC name is [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
PubChem CID134101557
Molecular FormulaC6H7ClN4O2S
Molecular Weight234.67 g/mol
Exact Mass234.00
IUPAC Name[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])Sc1ncccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-4(10(11)12)2-1-3-9-5;/h1-3H,(H3,7,8);1H
InChIKeyKTBDZVCRSWMNOY-UHFFFAOYSA-N
XLogP-3.84
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 5-3.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride (CID 134101557) is [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride is NC(=[NH2+])Sc1ncccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride?
The InChIKey is KTBDZVCRSWMNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-4(10(11)12)2-1-3-9-5;/h1-3H,(H3,7,8);1H.
What are the key properties of [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride?
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride has a molecular weight of 234.67 g/mol, XLogP of -3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 134101557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).