5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate

C12H15N3O3S2 — CID 23191712

IUPAC5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate
SMILESCOc1cc(C)ccc1OC(C)=O.Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H12O3.C2H3N3S2/c1-7-4-5-9(13-8(2)11)10(6-7)12-3;3-1-4-5-2(6)7-1/h4-6H,1-3H3;(H2,3,4)(H,5,6)
InChIKeyODJIOFADUUTXNR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.71
Rot. Bonds2

About 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate

5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate (PubChem CID 23191712) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate.

Molecular Properties

Compound Name5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate
PubChem CID23191712
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate
SMILESCOc1cc(C)ccc1OC(C)=O.Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H12O3.C2H3N3S2/c1-7-4-5-9(13-8(2)11)10(6-7)12-3;3-1-4-5-2(6)7-1/h4-6H,1-3H3;(H2,3,4)(H,5,6)
InChIKeyODJIOFADUUTXNR-UHFFFAOYSA-N
XLogP2.71
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate?
The IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate (CID 23191712) is 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate.
What is the SMILES notation for 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate?
The canonical SMILES for 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate is COc1cc(C)ccc1OC(C)=O.Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate?
The InChIKey is ODJIOFADUUTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C2H3N3S2/c1-7-4-5-9(13-8(2)11)10(6-7)12-3;3-1-4-5-2(6)7-1/h4-6H,1-3H3;(H2,3,4)(H,5,6).
What are the key properties of 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate?
5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate has a molecular weight of 313.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-1,3,4-thiadiazole-2-thione;(2-methoxy-4-methylphenyl) acetate is sourced from PubChem (CID 23191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).