1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea

C15H11ClN4OS — CID 139228118

IUPAC1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H11ClN4OS/c16-11-8-6-10(7-9-11)13-19-20-14(21-13)18-15(22)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,20,22)
InChIKeyGUYPLKKWFHTKOE-UHFFFAOYSA-N
MW330.80 g/mol
LogP4.20
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea

1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea (PubChem CID 139228118) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea
PubChem CID139228118
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H11ClN4OS/c16-11-8-6-10(7-9-11)13-19-20-14(21-13)18-15(22)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,20,22)
InChIKeyGUYPLKKWFHTKOE-UHFFFAOYSA-N
XLogP4.20
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea (CID 139228118) is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea?
The InChIKey is GUYPLKKWFHTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-11-8-6-10(7-9-11)13-19-20-14(21-13)18-15(22)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,20,22).
What are the key properties of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea?
1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea has a molecular weight of 330.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 139228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).