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

C4H3NOS2 — CID 20706989

IUPAC1,3-thiazole-2-carbothioic S-acid
SMILESO=C(S)c1nccs1
InChIInChI=1S/C4H3NOS2/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7)
InChIKeyYFUPPNFBEUNLHX-UHFFFAOYSA-N
MW145.21 g/mol
LogP1.21
Rot. Bonds1

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

1,3-thiazole-2-carbothioic S-acid (PubChem CID 20706989) has the molecular formula C4H3NOS2 and a molecular weight of 145.21 g/mol. Its IUPAC name is 1,3-thiazole-2-carbothioic S-acid.

Molecular Properties

Compound Name1,3-thiazole-2-carbothioic S-acid
PubChem CID20706989
Molecular FormulaC4H3NOS2
Molecular Weight145.21 g/mol
Exact Mass144.97
IUPAC Name1,3-thiazole-2-carbothioic S-acid
SMILESO=C(S)c1nccs1
InChIInChI=1S/C4H3NOS2/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7)
InChIKeyYFUPPNFBEUNLHX-UHFFFAOYSA-N
XLogP1.21
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
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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Related Compounds

2-Acetylthiazole
CID 520108
2-Propionylthiazole
CID 65288
1,3-Thiazole-2-carbaldehyde
CID 2734903
1,3-Thiazole-2-carboxamide
CID 17750911
1,3-Thiazole-2-carboxylic acid
CID 2762733
1,3-Thiazole-2-carbonyl chloride
CID 2795211
(1,3-Thiazol-2-yl)methanethiol
CID 13969144
Thiazolecarboxylic acid azide
CID 18771936
1-(1,3-Thiazol-2-yl)prop-2-yn-1-one
CID 45121799
Bithiazolyl-4-one
CID 66974641
2-(Trifluoroacetyl)thiazole
CID 22106684
Fluoro 1,3-thiazole-2-carboxylate
CID 67880229

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-2-carbothioic S-acid?
The IUPAC name of 1,3-thiazole-2-carbothioic S-acid (CID 20706989) is 1,3-thiazole-2-carbothioic S-acid.
What is the SMILES notation for 1,3-thiazole-2-carbothioic S-acid?
The canonical SMILES for 1,3-thiazole-2-carbothioic S-acid is O=C(S)c1nccs1.
What is the InChIKey of 1,3-thiazole-2-carbothioic S-acid?
The InChIKey is YFUPPNFBEUNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NOS2/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7).
What are the key properties of 1,3-thiazole-2-carbothioic S-acid?
1,3-thiazole-2-carbothioic S-acid has a molecular weight of 145.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-2-carbothioic S-acid is sourced from PubChem (CID 20706989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).