5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C11H9N3S3 — CID 61034970

IUPAC5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2csc3ccccc23)s1
InChIInChI=1S/C11H9N3S3/c12-10-13-14-11(17-10)16-6-7-5-15-9-4-2-1-3-8(7)9/h1-5H,6H2,(H2,12,13)
InChIKeyLQBVTPWIBHKIKQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.63
Rot. Bonds3

About 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 61034970) has the molecular formula C11H9N3S3 and a molecular weight of 279.42 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID61034970
Molecular FormulaC11H9N3S3
Molecular Weight279.42 g/mol
Exact Mass279.00
IUPAC Name5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2csc3ccccc23)s1
InChIInChI=1S/C11H9N3S3/c12-10-13-14-11(17-10)16-6-7-5-15-9-4-2-1-3-8(7)9/h1-5H,6H2,(H2,12,13)
InChIKeyLQBVTPWIBHKIKQ-UHFFFAOYSA-N
XLogP3.63
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 61034970) is 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2csc3ccccc23)s1.
What is the InChIKey of 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LQBVTPWIBHKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S3/c12-10-13-14-11(17-10)16-6-7-5-15-9-4-2-1-3-8(7)9/h1-5H,6H2,(H2,12,13).
What are the key properties of 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 279.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 61034970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).