[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea

C15H13N5OS2 — CID 54764496

IUPAC[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H13N5OS2/c16-14(22)18-12-3-1-11(2-4-12)13-19-20-15(21-13)23-9-10-5-7-17-8-6-10/h1-8H,9H2,(H3,16,18,22)
InChIKeyYTGQRSFSVIBQEN-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.08
Rot. Bonds5

About [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea

[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea (PubChem CID 54764496) has the molecular formula C15H13N5OS2 and a molecular weight of 343.44 g/mol. Its IUPAC name is [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
PubChem CID54764496
Molecular FormulaC15H13N5OS2
Molecular Weight343.44 g/mol
Exact Mass343.06
IUPAC Name[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H13N5OS2/c16-14(22)18-12-3-1-11(2-4-12)13-19-20-15(21-13)23-9-10-5-7-17-8-6-10/h1-8H,9H2,(H3,16,18,22)
InChIKeyYTGQRSFSVIBQEN-UHFFFAOYSA-N
XLogP3.08
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The IUPAC name of [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea (CID 54764496) is [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea.
What is the SMILES notation for [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The canonical SMILES for [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea is NC(=S)Nc1ccc(-c2nnc(SCc3ccncc3)o2)cc1.
What is the InChIKey of [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The InChIKey is YTGQRSFSVIBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS2/c16-14(22)18-12-3-1-11(2-4-12)13-19-20-15(21-13)23-9-10-5-7-17-8-6-10/h1-8H,9H2,(H3,16,18,22).
What are the key properties of [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea has a molecular weight of 343.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea is sourced from PubChem (CID 54764496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).