4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde

C6H9NS2 — CID 174456397

IUPAC4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde
SMILESCC1=C(C)SC(C=S)N1
InChIInChI=1S/C6H9NS2/c1-4-5(2)9-6(3-8)7-4/h3,6-7H,1-2H3
InChIKeyOKJNFFKOPVMIHY-UHFFFAOYSA-N
MW159.28 g/mol
LogP1.90
Rot. Bonds1

About 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde

4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde (PubChem CID 174456397) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde.

Molecular Properties

Compound Name4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde
PubChem CID174456397
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde
SMILESCC1=C(C)SC(C=S)N1
InChIInChI=1S/C6H9NS2/c1-4-5(2)9-6(3-8)7-4/h3,6-7H,1-2H3
InChIKeyOKJNFFKOPVMIHY-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde?
The IUPAC name of 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde (CID 174456397) is 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde.
What is the SMILES notation for 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde?
The canonical SMILES for 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde is CC1=C(C)SC(C=S)N1.
What is the InChIKey of 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde?
The InChIKey is OKJNFFKOPVMIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-4-5(2)9-6(3-8)7-4/h3,6-7H,1-2H3.
What are the key properties of 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde?
4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde has a molecular weight of 159.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde is sourced from PubChem (CID 174456397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).