2-isothiocyanato-5-methyl-1,3-thiazole

C5H4N2S2 — CID 20691944

IUPAC2-isothiocyanato-5-methyl-1,3-thiazole
SMILESCc1cnc(N=C=S)s1
InChIInChI=1S/C5H4N2S2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3
InChIKeyGXYGGFGZMIYIMA-UHFFFAOYSA-N
MW156.24 g/mol
LogP2.19
Rot. Bonds1

About 2-isothiocyanato-5-methyl-1,3-thiazole

2-isothiocyanato-5-methyl-1,3-thiazole (PubChem CID 20691944) has the molecular formula C5H4N2S2 and a molecular weight of 156.24 g/mol. Its IUPAC name is 2-isothiocyanato-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-isothiocyanato-5-methyl-1,3-thiazole
PubChem CID20691944
Molecular FormulaC5H4N2S2
Molecular Weight156.24 g/mol
Exact Mass155.98
IUPAC Name2-isothiocyanato-5-methyl-1,3-thiazole
SMILESCc1cnc(N=C=S)s1
InChIInChI=1S/C5H4N2S2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3
InChIKeyGXYGGFGZMIYIMA-UHFFFAOYSA-N
XLogP2.19
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-5-methyl-1,3-thiazole?
The IUPAC name of 2-isothiocyanato-5-methyl-1,3-thiazole (CID 20691944) is 2-isothiocyanato-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-isothiocyanato-5-methyl-1,3-thiazole?
The canonical SMILES for 2-isothiocyanato-5-methyl-1,3-thiazole is Cc1cnc(N=C=S)s1.
What is the InChIKey of 2-isothiocyanato-5-methyl-1,3-thiazole?
The InChIKey is GXYGGFGZMIYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S2/c1-4-2-6-5(9-4)7-3-8/h2H,1H3.
What are the key properties of 2-isothiocyanato-5-methyl-1,3-thiazole?
2-isothiocyanato-5-methyl-1,3-thiazole has a molecular weight of 156.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-5-methyl-1,3-thiazole is sourced from PubChem (CID 20691944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).