3-methyl-1,3-thiazolidine-2-carbothialdehyde

C5H9NS2 — CID 20517889

IUPAC3-methyl-1,3-thiazolidine-2-carbothialdehyde
SMILESCN1CCSC1C=S
InChIInChI=1S/C5H9NS2/c1-6-2-3-8-5(6)4-7/h4-5H,2-3H2,1H3
InChIKeyVSHNOESVKXUBGE-UHFFFAOYSA-N
MW147.27 g/mol
LogP0.99
Rot. Bonds1

About 3-methyl-1,3-thiazolidine-2-carbothialdehyde

3-methyl-1,3-thiazolidine-2-carbothialdehyde (PubChem CID 20517889) has the molecular formula C5H9NS2 and a molecular weight of 147.27 g/mol. Its IUPAC name is 3-methyl-1,3-thiazolidine-2-carbothialdehyde.

Molecular Properties

Compound Name3-methyl-1,3-thiazolidine-2-carbothialdehyde
PubChem CID20517889
Molecular FormulaC5H9NS2
Molecular Weight147.27 g/mol
Exact Mass147.02
IUPAC Name3-methyl-1,3-thiazolidine-2-carbothialdehyde
SMILESCN1CCSC1C=S
InChIInChI=1S/C5H9NS2/c1-6-2-3-8-5(6)4-7/h4-5H,2-3H2,1H3
InChIKeyVSHNOESVKXUBGE-UHFFFAOYSA-N
XLogP0.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazolidine-2-carbothialdehyde?
The IUPAC name of 3-methyl-1,3-thiazolidine-2-carbothialdehyde (CID 20517889) is 3-methyl-1,3-thiazolidine-2-carbothialdehyde.
What is the SMILES notation for 3-methyl-1,3-thiazolidine-2-carbothialdehyde?
The canonical SMILES for 3-methyl-1,3-thiazolidine-2-carbothialdehyde is CN1CCSC1C=S.
What is the InChIKey of 3-methyl-1,3-thiazolidine-2-carbothialdehyde?
The InChIKey is VSHNOESVKXUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2/c1-6-2-3-8-5(6)4-7/h4-5H,2-3H2,1H3.
What are the key properties of 3-methyl-1,3-thiazolidine-2-carbothialdehyde?
3-methyl-1,3-thiazolidine-2-carbothialdehyde has a molecular weight of 147.27 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazolidine-2-carbothialdehyde is sourced from PubChem (CID 20517889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).