(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride

C6H7ClN4O2S — CID 132889594

IUPAC(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-2-1-4(3-9-5)10(11)12;/h1-3H,(H3,7,8);1H
InChIKeyARMMQJYTIOOBAI-UHFFFAOYSA-N
MW234.67 g/mol
LogP1.40
Rot. Bonds2

About (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride

(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride (PubChem CID 132889594) has the molecular formula C6H7ClN4O2S and a molecular weight of 234.67 g/mol. Its IUPAC name is (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride
PubChem CID132889594
Molecular FormulaC6H7ClN4O2S
Molecular Weight234.67 g/mol
Exact Mass234.00
IUPAC Name(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-2-1-4(3-9-5)10(11)12;/h1-3H,(H3,7,8);1H
InChIKeyARMMQJYTIOOBAI-UHFFFAOYSA-N
XLogP1.40
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride?
The IUPAC name of (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride (CID 132889594) is (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride.
What is the SMILES notation for (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride?
The canonical SMILES for (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride?
The InChIKey is ARMMQJYTIOOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S.ClH/c7-6(8)13-5-2-1-4(3-9-5)10(11)12;/h1-3H,(H3,7,8);1H.
What are the key properties of (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride?
(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride has a molecular weight of 234.67 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride is sourced from PubChem (CID 132889594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).