N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide

C16H16N4S — CID 14002378

IUPACN-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide
SMILES[H]N=S(C)(Cc1ccccc1)=N/C(=N/C#N)c1ccccc1
InChIInChI=1S/C16H16N4S/c1-21(18,12-14-8-4-2-5-9-14)20-16(19-13-17)15-10-6-3-7-11-15/h2-11,18H,12H2,1H3/b19-16+
InChIKeyJKRCPFIYOKTDAO-KNTRCKAVSA-N
MW296.40 g/mol
LogP3.84
Rot. Bonds3

About N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide

N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide (PubChem CID 14002378) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide.

Molecular Properties

Compound NameN-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide
PubChem CID14002378
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC NameN-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide
SMILES[H]N=S(C)(Cc1ccccc1)=N/C(=N/C#N)c1ccccc1
InChIInChI=1S/C16H16N4S/c1-21(18,12-14-8-4-2-5-9-14)20-16(19-13-17)15-10-6-3-7-11-15/h2-11,18H,12H2,1H3/b19-16+
InChIKeyJKRCPFIYOKTDAO-KNTRCKAVSA-N
XLogP3.84
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide?
The IUPAC name of N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide (CID 14002378) is N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide.
What is the SMILES notation for N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide?
The canonical SMILES for N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide is [H]N=S(C)(Cc1ccccc1)=N/C(=N/C#N)c1ccccc1.
What is the InChIKey of N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide?
The InChIKey is JKRCPFIYOKTDAO-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H16N4S/c1-21(18,12-14-8-4-2-5-9-14)20-16(19-13-17)15-10-6-3-7-11-15/h2-11,18H,12H2,1H3/b19-16+.
What are the key properties of N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide?
N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide has a molecular weight of 296.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide is sourced from PubChem (CID 14002378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).