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

C13H13N3OS2 — CID 64650657

IUPAC1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2cc3ccccc3o2)s1
InChIInChI=1S/C13H13N3OS2/c1-8-15-16-13(19-8)18-7-10(14)12-6-9-4-2-3-5-11(9)17-12/h2-6,10H,7,14H2,1H3
InChIKeyOOFBIQZPRCBFCB-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.38
Rot. Bonds4

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

1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 64650657) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
PubChem CID64650657
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2cc3ccccc3o2)s1
InChIInChI=1S/C13H13N3OS2/c1-8-15-16-13(19-8)18-7-10(14)12-6-9-4-2-3-5-11(9)17-12/h2-6,10H,7,14H2,1H3
InChIKeyOOFBIQZPRCBFCB-UHFFFAOYSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (CID 64650657) is 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is Cc1nnc(SCC(N)c2cc3ccccc3o2)s1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is OOFBIQZPRCBFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-8-15-16-13(19-8)18-7-10(14)12-6-9-4-2-3-5-11(9)17-12/h2-6,10H,7,14H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 291.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64650657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).