2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C11H13N3S2 — CID 79205794

IUPAC2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCSc1ccc(-c2nnc(CCN)s2)cc1
InChIInChI=1S/C11H13N3S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7,12H2,1H3
InChIKeyCEDLDJUAULJPJV-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.43
Rot. Bonds4

About 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 79205794) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID79205794
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCSc1ccc(-c2nnc(CCN)s2)cc1
InChIInChI=1S/C11H13N3S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7,12H2,1H3
InChIKeyCEDLDJUAULJPJV-UHFFFAOYSA-N
XLogP2.43
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 79205794) is 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is CSc1ccc(-c2nnc(CCN)s2)cc1.
What is the InChIKey of 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is CEDLDJUAULJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-15-9-4-2-8(3-5-9)11-14-13-10(16-11)6-7-12/h2-5H,6-7,12H2,1H3.
What are the key properties of 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 251.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 79205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).