3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid

C7H9NOS2 — CID 166738789

IUPAC3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid
SMILESCNc1cc(C)c(C(=O)S)s1
InChIInChI=1S/C7H9NOS2/c1-4-3-5(8-2)11-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyBUNCDKNHCYZBGB-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.17
Rot. Bonds2

About 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid

3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid (PubChem CID 166738789) has the molecular formula C7H9NOS2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid.

Molecular Properties

Compound Name3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid
PubChem CID166738789
Molecular FormulaC7H9NOS2
Molecular Weight187.29 g/mol
Exact Mass187.01
IUPAC Name3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid
SMILESCNc1cc(C)c(C(=O)S)s1
InChIInChI=1S/C7H9NOS2/c1-4-3-5(8-2)11-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyBUNCDKNHCYZBGB-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid?
The IUPAC name of 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid (CID 166738789) is 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid.
What is the SMILES notation for 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid?
The canonical SMILES for 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid is CNc1cc(C)c(C(=O)S)s1.
What is the InChIKey of 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid?
The InChIKey is BUNCDKNHCYZBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS2/c1-4-3-5(8-2)11-6(4)7(9)10/h3,8H,1-2H3,(H,9,10).
What are the key properties of 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid?
3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid has a molecular weight of 187.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(methylamino)thiophene-2-carbothioic S-acid is sourced from PubChem (CID 166738789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).