5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C15H19N3O2S2 — CID 7797990

IUPAC5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cc(OC)c(OC)cc2C)s1
InChIInChI=1S/C15H19N3O2S2/c1-5-6-16-14-17-18-15(22-14)21-9-11-8-13(20-4)12(19-3)7-10(11)2/h5,7-8H,1,6,9H2,2-4H3,(H,16,17)
InChIKeyAUTVFJDDFKVHLU-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.75
Rot. Bonds8

About 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 7797990) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID7797990
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cc(OC)c(OC)cc2C)s1
InChIInChI=1S/C15H19N3O2S2/c1-5-6-16-14-17-18-15(22-14)21-9-11-8-13(20-4)12(19-3)7-10(11)2/h5,7-8H,1,6,9H2,2-4H3,(H,16,17)
InChIKeyAUTVFJDDFKVHLU-UHFFFAOYSA-N
XLogP3.75
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 7797990) is 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2cc(OC)c(OC)cc2C)s1.
What is the InChIKey of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AUTVFJDDFKVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-5-6-16-14-17-18-15(22-14)21-9-11-8-13(20-4)12(19-3)7-10(11)2/h5,7-8H,1,6,9H2,2-4H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 337.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7797990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).