3-aminothiophene-2-carbothioamide

C5H6N2S2 — CID 14321102

IUPAC3-aminothiophene-2-carbothioamide
SMILESNC(=S)c1sccc1N
InChIInChI=1S/C5H6N2S2/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H2,7,8)
InChIKeyVTUUKXZRDIRHCS-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.96
Rot. Bonds1

About 3-aminothiophene-2-carbothioamide

3-aminothiophene-2-carbothioamide (PubChem CID 14321102) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 3-aminothiophene-2-carbothioamide.

Molecular Properties

Compound Name3-aminothiophene-2-carbothioamide
PubChem CID14321102
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name3-aminothiophene-2-carbothioamide
SMILESNC(=S)c1sccc1N
InChIInChI=1S/C5H6N2S2/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H2,7,8)
InChIKeyVTUUKXZRDIRHCS-UHFFFAOYSA-N
XLogP0.96
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminothiophene-2-carbothioamide?
The IUPAC name of 3-aminothiophene-2-carbothioamide (CID 14321102) is 3-aminothiophene-2-carbothioamide.
What is the SMILES notation for 3-aminothiophene-2-carbothioamide?
The canonical SMILES for 3-aminothiophene-2-carbothioamide is NC(=S)c1sccc1N.
What is the InChIKey of 3-aminothiophene-2-carbothioamide?
The InChIKey is VTUUKXZRDIRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H2,7,8).
What are the key properties of 3-aminothiophene-2-carbothioamide?
3-aminothiophene-2-carbothioamide has a molecular weight of 158.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminothiophene-2-carbothioamide is sourced from PubChem (CID 14321102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).