4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide

C9H7ClN4OS — CID 44597277

IUPAC4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESNc1nonc1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4OS/c10-5-2-1-3-6(4-5)12-9(16)7-8(11)14-15-13-7/h1-4H,(H2,11,14)(H,12,16)
InChIKeyZMSXIOUVGRMXKR-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.09
Rot. Bonds2

About 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide

4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide (PubChem CID 44597277) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide.

Molecular Properties

Compound Name4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
PubChem CID44597277
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide
SMILESNc1nonc1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4OS/c10-5-2-1-3-6(4-5)12-9(16)7-8(11)14-15-13-7/h1-4H,(H2,11,14)(H,12,16)
InChIKeyZMSXIOUVGRMXKR-UHFFFAOYSA-N
XLogP2.09
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The IUPAC name of 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide (CID 44597277) is 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide.
What is the SMILES notation for 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The canonical SMILES for 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide is Nc1nonc1C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
The InChIKey is ZMSXIOUVGRMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c10-5-2-1-3-6(4-5)12-9(16)7-8(11)14-15-13-7/h1-4H,(H2,11,14)(H,12,16).
What are the key properties of 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide?
4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide has a molecular weight of 254.70 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carbothioamide is sourced from PubChem (CID 44597277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).