5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

C13H17N3O2S — CID 729145

IUPAC5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(Cc2nnc(N)s2)cc1OCC
InChIInChI=1S/C13H17N3O2S/c1-3-17-10-6-5-9(7-11(10)18-4-2)8-12-15-16-13(14)19-12/h5-7H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyDPKZVYMRKJKRPM-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.51
Rot. Bonds6

About 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 729145) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID729145
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(Cc2nnc(N)s2)cc1OCC
InChIInChI=1S/C13H17N3O2S/c1-3-17-10-6-5-9(7-11(10)18-4-2)8-12-15-16-13(14)19-12/h5-7H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyDPKZVYMRKJKRPM-UHFFFAOYSA-N
XLogP2.51
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 729145) is 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is CCOc1ccc(Cc2nnc(N)s2)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DPKZVYMRKJKRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-17-10-6-5-9(7-11(10)18-4-2)8-12-15-16-13(14)19-12/h5-7H,3-4,8H2,1-2H3,(H2,14,16).
What are the key properties of 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 279.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 729145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).