2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine

C11H13N3S2 — CID 63772082

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
SMILESCc1nnc(SCC(N)c2ccccc2)s1
InChIInChI=1S/C11H13N3S2/c1-8-13-14-11(16-8)15-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3
InChIKeyPSJIGVKYWNJSQY-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine (PubChem CID 63772082) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
PubChem CID63772082
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
SMILESCc1nnc(SCC(N)c2ccccc2)s1
InChIInChI=1S/C11H13N3S2/c1-8-13-14-11(16-8)15-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3
InChIKeyPSJIGVKYWNJSQY-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine (CID 63772082) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine is Cc1nnc(SCC(N)c2ccccc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine?
The InChIKey is PSJIGVKYWNJSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-8-13-14-11(16-8)15-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine has a molecular weight of 251.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine is sourced from PubChem (CID 63772082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).