3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole

C6H7N3OS — CID 139532159

IUPAC3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C(C)N=C=S)no1
InChIInChI=1S/C6H7N3OS/c1-4(7-3-11)6-8-5(2)10-9-6/h4H,1-2H3
InChIKeyWCAJUXUQKSYDGE-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.54
Rot. Bonds2

About 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole

3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 139532159) has the molecular formula C6H7N3OS and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole
PubChem CID139532159
Molecular FormulaC6H7N3OS
Molecular Weight169.21 g/mol
Exact Mass169.03
IUPAC Name3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C(C)N=C=S)no1
InChIInChI=1S/C6H7N3OS/c1-4(7-3-11)6-8-5(2)10-9-6/h4H,1-2H3
InChIKeyWCAJUXUQKSYDGE-UHFFFAOYSA-N
XLogP1.54
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole (CID 139532159) is 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole is Cc1nc(C(C)N=C=S)no1.
What is the InChIKey of 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is WCAJUXUQKSYDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS/c1-4(7-3-11)6-8-5(2)10-9-6/h4H,1-2H3.
What are the key properties of 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole?
3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 169.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 139532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).