2-methanethioyl-1,3-thiazole-5-carbaldehyde

C5H3NOS2 — CID 22619234

IUPAC2-methanethioyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C=S)s1
InChIInChI=1S/C5H3NOS2/c7-2-4-1-6-5(3-8)9-4/h1-3H
InChIKeyOGMVSAPOKYMFPD-UHFFFAOYSA-N
MW157.22 g/mol
LogP1.30
Rot. Bonds2

About 2-methanethioyl-1,3-thiazole-5-carbaldehyde

2-methanethioyl-1,3-thiazole-5-carbaldehyde (PubChem CID 22619234) has the molecular formula C5H3NOS2 and a molecular weight of 157.22 g/mol. Its IUPAC name is 2-methanethioyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-methanethioyl-1,3-thiazole-5-carbaldehyde
PubChem CID22619234
Molecular FormulaC5H3NOS2
Molecular Weight157.22 g/mol
Exact Mass156.97
IUPAC Name2-methanethioyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C=S)s1
InChIInChI=1S/C5H3NOS2/c7-2-4-1-6-5(3-8)9-4/h1-3H
InChIKeyOGMVSAPOKYMFPD-UHFFFAOYSA-N
XLogP1.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-methanethioyl-1,3-thiazole-5-carbaldehyde (CID 22619234) is 2-methanethioyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-methanethioyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-methanethioyl-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C=S)s1.
What is the InChIKey of 2-methanethioyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is OGMVSAPOKYMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NOS2/c7-2-4-1-6-5(3-8)9-4/h1-3H.
What are the key properties of 2-methanethioyl-1,3-thiazole-5-carbaldehyde?
2-methanethioyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 157.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 22619234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).