N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide

C18H20N4S — CID 14002374

IUPACN-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide
SMILES[H]N=S(CC)(Cc1ccccc1)=N/C(=N/C#N)c1ccc(C)cc1
InChIInChI=1S/C18H20N4S/c1-3-23(20,13-16-7-5-4-6-8-16)22-18(21-14-19)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3/b21-18+
InChIKeySUTIHWPGTJMPPT-DYTRJAOYSA-N
MW324.45 g/mol
LogP4.54
Rot. Bonds4

About N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide

N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide (PubChem CID 14002374) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide
PubChem CID14002374
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC NameN-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide
SMILES[H]N=S(CC)(Cc1ccccc1)=N/C(=N/C#N)c1ccc(C)cc1
InChIInChI=1S/C18H20N4S/c1-3-23(20,13-16-7-5-4-6-8-16)22-18(21-14-19)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3/b21-18+
InChIKeySUTIHWPGTJMPPT-DYTRJAOYSA-N
XLogP4.54
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.54
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-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide?
The IUPAC name of N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide (CID 14002374) is N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide.
What is the SMILES notation for N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide?
The canonical SMILES for N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide is [H]N=S(CC)(Cc1ccccc1)=N/C(=N/C#N)c1ccc(C)cc1.
What is the InChIKey of N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide?
The InChIKey is SUTIHWPGTJMPPT-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-3-23(20,13-16-7-5-4-6-8-16)22-18(21-14-19)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3/b21-18+.
What are the key properties of N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide?
N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide has a molecular weight of 324.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide is sourced from PubChem (CID 14002374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).