2H-1,3-thiazole-3-carbothioic S-acid

C4H5NOS2 — CID 87207423

IUPAC2H-1,3-thiazole-3-carbothioic S-acid
SMILESO=C(S)N1C=CSC1
InChIInChI=1S/C4H5NOS2/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7)
InChIKeyXAIDPGYOENEKNU-UHFFFAOYSA-N
MW147.22 g/mol
LogP1.51
Rot. Bonds

About 2H-1,3-thiazole-3-carbothioic S-acid

2H-1,3-thiazole-3-carbothioic S-acid (PubChem CID 87207423) has the molecular formula C4H5NOS2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 2H-1,3-thiazole-3-carbothioic S-acid.

Molecular Properties

Compound Name2H-1,3-thiazole-3-carbothioic S-acid
PubChem CID87207423
Molecular FormulaC4H5NOS2
Molecular Weight147.22 g/mol
Exact Mass146.98
IUPAC Name2H-1,3-thiazole-3-carbothioic S-acid
SMILESO=C(S)N1C=CSC1
InChIInChI=1S/C4H5NOS2/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7)
InChIKeyXAIDPGYOENEKNU-UHFFFAOYSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2H-1,3-thiazole-3-carbothioic S-acid?
The IUPAC name of 2H-1,3-thiazole-3-carbothioic S-acid (CID 87207423) is 2H-1,3-thiazole-3-carbothioic S-acid.
What is the SMILES notation for 2H-1,3-thiazole-3-carbothioic S-acid?
The canonical SMILES for 2H-1,3-thiazole-3-carbothioic S-acid is O=C(S)N1C=CSC1.
What is the InChIKey of 2H-1,3-thiazole-3-carbothioic S-acid?
The InChIKey is XAIDPGYOENEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS2/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7).
What are the key properties of 2H-1,3-thiazole-3-carbothioic S-acid?
2H-1,3-thiazole-3-carbothioic S-acid has a molecular weight of 147.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazole-3-carbothioic S-acid is sourced from PubChem (CID 87207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).