5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C9H11N5OS2 — CID 18165694

IUPAC5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2nc(C)no2)s1
InChIInChI=1S/C9H11N5OS2/c1-3-4-10-8-12-13-9(17-8)16-5-7-11-6(2)14-15-7/h3H,1,4-5H2,2H3,(H,10,12)
InChIKeyLWISILAWTYINKY-UHFFFAOYSA-N
MW269.36 g/mol
LogP2.12
Rot. Bonds6

About 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 18165694) has the molecular formula C9H11N5OS2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID18165694
Molecular FormulaC9H11N5OS2
Molecular Weight269.36 g/mol
Exact Mass269.04
IUPAC Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2nc(C)no2)s1
InChIInChI=1S/C9H11N5OS2/c1-3-4-10-8-12-13-9(17-8)16-5-7-11-6(2)14-15-7/h3H,1,4-5H2,2H3,(H,10,12)
InChIKeyLWISILAWTYINKY-UHFFFAOYSA-N
XLogP2.12
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 18165694) is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2nc(C)no2)s1.
What is the InChIKey of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LWISILAWTYINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS2/c1-3-4-10-8-12-13-9(17-8)16-5-7-11-6(2)14-15-7/h3H,1,4-5H2,2H3,(H,10,12).
What are the key properties of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 269.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18165694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).