5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine

C12H15N3S2 — CID 47061602

IUPAC5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCc1ccccc1)Sc1nnc(N)s1
InChIInChI=1S/C12H15N3S2/c1-9(16-12-15-14-11(13)17-12)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,14)
InChIKeyATERQCASGIHWNU-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.23
Rot. Bonds5

About 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine

5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 47061602) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID47061602
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCc1ccccc1)Sc1nnc(N)s1
InChIInChI=1S/C12H15N3S2/c1-9(16-12-15-14-11(13)17-12)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,14)
InChIKeyATERQCASGIHWNU-UHFFFAOYSA-N
XLogP3.23
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 47061602) is 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine is CC(CCc1ccccc1)Sc1nnc(N)s1.
What is the InChIKey of 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ATERQCASGIHWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9(16-12-15-14-11(13)17-12)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,14).
What are the key properties of 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine?
5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 265.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47061602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).