5-nitrothiophene-2-carbothioamide

C5H4N2O2S2 — CID 2726417

IUPAC5-nitrothiophene-2-carbothioamide
SMILESNC(=S)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O2S2/c6-5(10)3-1-2-4(11-3)7(8)9/h1-2H,(H2,6,10)
InChIKeySHSKYENBYYMPAX-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.29
Rot. Bonds2

About 5-nitrothiophene-2-carbothioamide

5-nitrothiophene-2-carbothioamide (PubChem CID 2726417) has the molecular formula C5H4N2O2S2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-nitrothiophene-2-carbothioamide.

Molecular Properties

Compound Name5-nitrothiophene-2-carbothioamide
PubChem CID2726417
Molecular FormulaC5H4N2O2S2
Molecular Weight188.23 g/mol
Exact Mass187.97
IUPAC Name5-nitrothiophene-2-carbothioamide
SMILESNC(=S)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O2S2/c6-5(10)3-1-2-4(11-3)7(8)9/h1-2H,(H2,6,10)
InChIKeySHSKYENBYYMPAX-UHFFFAOYSA-N
XLogP1.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-nitrothiophene-2-carbothioamide?
The IUPAC name of 5-nitrothiophene-2-carbothioamide (CID 2726417) is 5-nitrothiophene-2-carbothioamide.
What is the SMILES notation for 5-nitrothiophene-2-carbothioamide?
The canonical SMILES for 5-nitrothiophene-2-carbothioamide is NC(=S)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitrothiophene-2-carbothioamide?
The InChIKey is SHSKYENBYYMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S2/c6-5(10)3-1-2-4(11-3)7(8)9/h1-2H,(H2,6,10).
What are the key properties of 5-nitrothiophene-2-carbothioamide?
5-nitrothiophene-2-carbothioamide has a molecular weight of 188.23 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrothiophene-2-carbothioamide is sourced from PubChem (CID 2726417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).