N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine

C13H15N3OS — CID 43511357

IUPACN-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine
SMILESc1cc(NC2CCSCC2)cc(-c2nnco2)c1
InChIInChI=1S/C13H15N3OS/c1-2-10(13-16-14-9-17-13)8-12(3-1)15-11-4-6-18-7-5-11/h1-3,8-9,11,15H,4-7H2
InChIKeyVHFUOTFMDINGRC-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.04
Rot. Bonds3

About N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine

N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine (PubChem CID 43511357) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine.

Molecular Properties

Compound NameN-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine
PubChem CID43511357
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine
SMILESc1cc(NC2CCSCC2)cc(-c2nnco2)c1
InChIInChI=1S/C13H15N3OS/c1-2-10(13-16-14-9-17-13)8-12(3-1)15-11-4-6-18-7-5-11/h1-3,8-9,11,15H,4-7H2
InChIKeyVHFUOTFMDINGRC-UHFFFAOYSA-N
XLogP3.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine?
The IUPAC name of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine (CID 43511357) is N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine.
What is the SMILES notation for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine?
The canonical SMILES for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine is c1cc(NC2CCSCC2)cc(-c2nnco2)c1.
What is the InChIKey of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine?
The InChIKey is VHFUOTFMDINGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-10(13-16-14-9-17-13)8-12(3-1)15-11-4-6-18-7-5-11/h1-3,8-9,11,15H,4-7H2.
What are the key properties of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine?
N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine has a molecular weight of 261.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thian-4-amine is sourced from PubChem (CID 43511357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).