5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H15N3O2S2 — CID 43213033

IUPAC5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(c2ccccc2)OCC(CSc2nnc(N)s2)O1
InChIInChI=1S/C13H15N3O2S2/c1-13(9-5-3-2-4-6-9)17-7-10(18-13)8-19-12-16-15-11(14)20-12/h2-6,10H,7-8H2,1H3,(H2,14,15)
InChIKeyWPGRGAJBSRGNRR-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.50
Rot. Bonds4

About 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 43213033) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID43213033
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC1(c2ccccc2)OCC(CSc2nnc(N)s2)O1
InChIInChI=1S/C13H15N3O2S2/c1-13(9-5-3-2-4-6-9)17-7-10(18-13)8-19-12-16-15-11(14)20-12/h2-6,10H,7-8H2,1H3,(H2,14,15)
InChIKeyWPGRGAJBSRGNRR-UHFFFAOYSA-N
XLogP2.50
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 43213033) is 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC1(c2ccccc2)OCC(CSc2nnc(N)s2)O1.
What is the InChIKey of 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WPGRGAJBSRGNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-13(9-5-3-2-4-6-9)17-7-10(18-13)8-19-12-16-15-11(14)20-12/h2-6,10H,7-8H2,1H3,(H2,14,15).
What are the key properties of 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 309.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 43213033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).