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

C22H17N5OS — CID 3078771

IUPACN-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
SMILESCc1ccccc1/N=N/C(=N\c1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1
InChIInChI=1S/C22H17N5OS/c1-15-7-5-6-10-19(15)24-25-20(16-8-3-2-4-9-16)23-18-13-11-17(12-14-18)21-26-27-22(29)28-21/h2-14H,1H3,(H,27,29)/b23-20-,25-24+
InChIKeyCFLLHWVTSRBSJH-PKMGKDQISA-N
MW399.48 g/mol
LogP6.57
Rot. Bonds4

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

N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide (PubChem CID 3078771) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
PubChem CID3078771
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC NameN-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
SMILESCc1ccccc1/N=N/C(=N\c1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1
InChIInChI=1S/C22H17N5OS/c1-15-7-5-6-10-19(15)24-25-20(16-8-3-2-4-9-16)23-18-13-11-17(12-14-18)21-26-27-22(29)28-21/h2-14H,1H3,(H,27,29)/b23-20-,25-24+
InChIKeyCFLLHWVTSRBSJH-PKMGKDQISA-N
XLogP6.57
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 56.57
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-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide (CID 3078771) is N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide is Cc1ccccc1/N=N/C(=N\c1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1.
What is the InChIKey of N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
The InChIKey is CFLLHWVTSRBSJH-PKMGKDQISA-N. The full InChI is InChI=1S/C22H17N5OS/c1-15-7-5-6-10-19(15)24-25-20(16-8-3-2-4-9-16)23-18-13-11-17(12-14-18)21-26-27-22(29)28-21/h2-14H,1H3,(H,27,29)/b23-20-,25-24+.
What are the key properties of N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide?
N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide has a molecular weight of 399.48 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)imino-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 3078771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).