N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide

C18H20N2O2S — CID 146236605

IUPACN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1ccc(C23CC(C(=O)NC4CC(N=C=S)C4)(C2)C3)cc1
InChIInChI=1S/C18H20N2O2S/c1-22-15-4-2-12(3-5-15)17-8-18(9-17,10-17)16(21)20-14-6-13(7-14)19-11-23/h2-5,13-14H,6-10H2,1H3,(H,20,21)
InChIKeyOALVNXHNYKJXTH-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.87
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 146236605) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID146236605
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1ccc(C23CC(C(=O)NC4CC(N=C=S)C4)(C2)C3)cc1
InChIInChI=1S/C18H20N2O2S/c1-22-15-4-2-12(3-5-15)17-8-18(9-17,10-17)16(21)20-14-6-13(7-14)19-11-23/h2-5,13-14H,6-10H2,1H3,(H,20,21)
InChIKeyOALVNXHNYKJXTH-UHFFFAOYSA-N
XLogP2.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 146236605) is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide is COc1ccc(C23CC(C(=O)NC4CC(N=C=S)C4)(C2)C3)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is OALVNXHNYKJXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-15-4-2-12(3-5-15)17-8-18(9-17,10-17)16(21)20-14-6-13(7-14)19-11-23/h2-5,13-14H,6-10H2,1H3,(H,20,21).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide?
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 146236605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).