N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide

C21H15N5OS — CID 3078732

IUPACN-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
SMILESS=c1[nH]nc(-c2ccc(/N=C(\N=N\c3ccccc3)c3ccccc3)cc2)o1
InChIInChI=1S/C21H15N5OS/c28-21-26-25-20(27-21)16-11-13-17(14-12-16)22-19(15-7-3-1-4-8-15)24-23-18-9-5-2-6-10-18/h1-14H,(H,26,28)/b22-19-,24-23+
InChIKeyOGVVFDSGVLCKLM-BILNYTLASA-N
MW385.45 g/mol
LogP6.26
Rot. Bonds4

About N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide

N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide (PubChem CID 3078732) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
PubChem CID3078732
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC NameN-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
SMILESS=c1[nH]nc(-c2ccc(/N=C(\N=N\c3ccccc3)c3ccccc3)cc2)o1
InChIInChI=1S/C21H15N5OS/c28-21-26-25-20(27-21)16-11-13-17(14-12-16)22-19(15-7-3-1-4-8-15)24-23-18-9-5-2-6-10-18/h1-14H,(H,26,28)/b22-19-,24-23+
InChIKeyOGVVFDSGVLCKLM-BILNYTLASA-N
XLogP6.26
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide (CID 3078732) is N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide is S=c1[nH]nc(-c2ccc(/N=C(\N=N\c3ccccc3)c3ccccc3)cc2)o1.
What is the InChIKey of N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The InChIKey is OGVVFDSGVLCKLM-BILNYTLASA-N. The full InChI is InChI=1S/C21H15N5OS/c28-21-26-25-20(27-21)16-11-13-17(14-12-16)22-19(15-7-3-1-4-8-15)24-23-18-9-5-2-6-10-18/h1-14H,(H,26,28)/b22-19-,24-23+.
What are the key properties of N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide has a molecular weight of 385.45 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylimino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 3078732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).