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

C11H13N3O2S — CID 740440

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N)s2)cc1OC
InChIInChI=1S/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyBKKKEBSOCPEXSG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.73
Rot. Bonds4

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

5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 740440) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID740440
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N)s2)cc1OC
InChIInChI=1S/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyBKKKEBSOCPEXSG-UHFFFAOYSA-N
XLogP1.73
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 740440) is 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(Cc2nnc(N)s2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BKKKEBSOCPEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 251.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 740440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).