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

C10H11N3OS — CID 800231

IUPAC5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N)s2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKeyGYXJNPCMLREPTE-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.72
Rot. Bonds3

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

5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 800231) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID800231
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N)s2)cc1
InChIInChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKeyGYXJNPCMLREPTE-UHFFFAOYSA-N
XLogP1.72
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 800231) is 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(Cc2nnc(N)s2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GYXJNPCMLREPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 221.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 800231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).