5-phenyl-1,2,4-oxadiazole-3-carbothioamide

C9H7N3OS — CID 130016702

IUPAC5-phenyl-1,2,4-oxadiazole-3-carbothioamide
SMILESNC(=S)c1noc(-c2ccccc2)n1
InChIInChI=1S/C9H7N3OS/c10-7(14)8-11-9(13-12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,14)
InChIKeyVJQNOXGUZXSSAC-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.37
Rot. Bonds2

About 5-phenyl-1,2,4-oxadiazole-3-carbothioamide

5-phenyl-1,2,4-oxadiazole-3-carbothioamide (PubChem CID 130016702) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 5-phenyl-1,2,4-oxadiazole-3-carbothioamide.

Molecular Properties

Compound Name5-phenyl-1,2,4-oxadiazole-3-carbothioamide
PubChem CID130016702
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name5-phenyl-1,2,4-oxadiazole-3-carbothioamide
SMILESNC(=S)c1noc(-c2ccccc2)n1
InChIInChI=1S/C9H7N3OS/c10-7(14)8-11-9(13-12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,14)
InChIKeyVJQNOXGUZXSSAC-UHFFFAOYSA-N
XLogP1.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-phenyl-1,2,4-oxadiazole-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetamide
CID 71279247
5-amino-2-phenyl-1,3-oxazole-4-carbothioamide
CID 2741465
2,2-dimethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-1-one
CID 166941890
(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol
CID 12569999
(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
CID 59944372
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-phenylmethanone
CID 154721844
1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanol
CID 75481811
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
1-(5-phenyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 14024498
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
ethane;methylidenehydrazine;3-methyl-5-phenyl-1,2,4-oxadiazole;prop-1-ene
CID 143870015

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,2,4-oxadiazole-3-carbothioamide?
The IUPAC name of 5-phenyl-1,2,4-oxadiazole-3-carbothioamide (CID 130016702) is 5-phenyl-1,2,4-oxadiazole-3-carbothioamide.
What is the SMILES notation for 5-phenyl-1,2,4-oxadiazole-3-carbothioamide?
The canonical SMILES for 5-phenyl-1,2,4-oxadiazole-3-carbothioamide is NC(=S)c1noc(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-1,2,4-oxadiazole-3-carbothioamide?
The InChIKey is VJQNOXGUZXSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c10-7(14)8-11-9(13-12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,14).
What are the key properties of 5-phenyl-1,2,4-oxadiazole-3-carbothioamide?
5-phenyl-1,2,4-oxadiazole-3-carbothioamide has a molecular weight of 205.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2,4-oxadiazole-3-carbothioamide is sourced from PubChem (CID 130016702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).