N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide

C18H24N2O2S — CID 164614669

IUPACN-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide
SMILESCOc1ccc(CCCCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C18H24N2O2S/c1-22-17-9-7-14(8-10-17)5-3-2-4-6-18(21)20-16-11-15(12-16)19-13-23/h7-10,15-16H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyXLNLNPAUJYXCPS-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.55
Rot. Bonds9

About N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide

N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide (PubChem CID 164614669) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide
PubChem CID164614669
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide
SMILESCOc1ccc(CCCCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C18H24N2O2S/c1-22-17-9-7-14(8-10-17)5-3-2-4-6-18(21)20-16-11-15(12-16)19-13-23/h7-10,15-16H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyXLNLNPAUJYXCPS-UHFFFAOYSA-N
XLogP3.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide (CID 164614669) is N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide is COc1ccc(CCCCCC(=O)NC2CC(N=C=S)C2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide?
The InChIKey is XLNLNPAUJYXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-22-17-9-7-14(8-10-17)5-3-2-4-6-18(21)20-16-11-15(12-16)19-13-23/h7-10,15-16H,2-6,11-12H2,1H3,(H,20,21).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide?
N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide has a molecular weight of 332.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-6-(4-methoxyphenyl)hexanamide is sourced from PubChem (CID 164614669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).