(5-nitrothiophen-2-yl)methyl carbamimidothioate

C6H7N3O2S2 — CID 97355945

IUPAC(5-nitrothiophen-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N3O2S2/c7-6(8)12-3-4-1-2-5(13-4)9(10)11/h1-2H,3H2,(H3,7,8)
InChIKeyYYBAHOAQPASQBG-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.78
Rot. Bonds3

About (5-nitrothiophen-2-yl)methyl carbamimidothioate

(5-nitrothiophen-2-yl)methyl carbamimidothioate (PubChem CID 97355945) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.28 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)methyl carbamimidothioate
PubChem CID97355945
Molecular FormulaC6H7N3O2S2
Molecular Weight217.28 g/mol
Exact Mass217.00
IUPAC Name(5-nitrothiophen-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N3O2S2/c7-6(8)12-3-4-1-2-5(13-4)9(10)11/h1-2H,3H2,(H3,7,8)
InChIKeyYYBAHOAQPASQBG-UHFFFAOYSA-N
XLogP1.78
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.78
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-nitrothiophen-2-yl)methyl carbamimidothioate?
The IUPAC name of (5-nitrothiophen-2-yl)methyl carbamimidothioate (CID 97355945) is (5-nitrothiophen-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (5-nitrothiophen-2-yl)methyl carbamimidothioate?
The canonical SMILES for (5-nitrothiophen-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of (5-nitrothiophen-2-yl)methyl carbamimidothioate?
The InChIKey is YYBAHOAQPASQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c7-6(8)12-3-4-1-2-5(13-4)9(10)11/h1-2H,3H2,(H3,7,8).
What are the key properties of (5-nitrothiophen-2-yl)methyl carbamimidothioate?
(5-nitrothiophen-2-yl)methyl carbamimidothioate has a molecular weight of 217.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 97355945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).