5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C14H14BrN3O2S2 — CID 7797402

IUPAC5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cc3c(cc2Br)OCCO3)s1
InChIInChI=1S/C14H14BrN3O2S2/c1-2-3-16-13-17-18-14(22-13)21-8-9-6-11-12(7-10(9)15)20-5-4-19-11/h2,6-7H,1,3-5,8H2,(H,16,17)
InChIKeyNDCFZZLNFBJAEO-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.96
Rot. Bonds6

About 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 7797402) has the molecular formula C14H14BrN3O2S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID7797402
Molecular FormulaC14H14BrN3O2S2
Molecular Weight400.32 g/mol
Exact Mass398.97
IUPAC Name5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cc3c(cc2Br)OCCO3)s1
InChIInChI=1S/C14H14BrN3O2S2/c1-2-3-16-13-17-18-14(22-13)21-8-9-6-11-12(7-10(9)15)20-5-4-19-11/h2,6-7H,1,3-5,8H2,(H,16,17)
InChIKeyNDCFZZLNFBJAEO-UHFFFAOYSA-N
XLogP3.96
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.96
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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 7797402) is 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2cc3c(cc2Br)OCCO3)s1.
What is the InChIKey of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NDCFZZLNFBJAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S2/c1-2-3-16-13-17-18-14(22-13)21-8-9-6-11-12(7-10(9)15)20-5-4-19-11/h2,6-7H,1,3-5,8H2,(H,16,17).
What are the key properties of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 400.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7797402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).