5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H12N6O2S4 — CID 4976765

IUPAC5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc3c(cc2CSc2nnc(N)s2)OCO3)s1
InChIInChI=1S/C13H12N6O2S4/c14-10-16-18-12(24-10)22-3-6-1-8-9(21-5-20-8)2-7(6)4-23-13-19-17-11(15)25-13/h1-2H,3-5H2,(H2,14,16)(H2,15,17)
InChIKeyCHEJLXIECMDVMN-UHFFFAOYSA-N
MW412.55 g/mol
LogP2.87
Rot. Bonds6

About 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 4976765) has the molecular formula C13H12N6O2S4 and a molecular weight of 412.55 g/mol. Its IUPAC name is 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID4976765
Molecular FormulaC13H12N6O2S4
Molecular Weight412.55 g/mol
Exact Mass411.99
IUPAC Name5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc3c(cc2CSc2nnc(N)s2)OCO3)s1
InChIInChI=1S/C13H12N6O2S4/c14-10-16-18-12(24-10)22-3-6-1-8-9(21-5-20-8)2-7(6)4-23-13-19-17-11(15)25-13/h1-2H,3-5H2,(H2,14,16)(H2,15,17)
InChIKeyCHEJLXIECMDVMN-UHFFFAOYSA-N
XLogP2.87
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 4976765) is 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cc3c(cc2CSc2nnc(N)s2)OCO3)s1.
What is the InChIKey of 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CHEJLXIECMDVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S4/c14-10-16-18-12(24-10)22-3-6-1-8-9(21-5-20-8)2-7(6)4-23-13-19-17-11(15)25-13/h1-2H,3-5H2,(H2,14,16)(H2,15,17).
What are the key properties of 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 412.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4976765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).