N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide

C17H20N2O2S — CID 146236598

IUPACN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-16-4-2-11(3-5-16)12-6-13(7-12)17(20)19-15-8-14(9-15)18-10-22/h2-5,12-15H,6-9H2,1H3,(H,19,20)
InChIKeyBLKSVARAJLLMBR-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.94
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide (PubChem CID 146236598) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide
PubChem CID146236598
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-16-4-2-11(3-5-16)12-6-13(7-12)17(20)19-15-8-14(9-15)18-10-22/h2-5,12-15H,6-9H2,1H3,(H,19,20)
InChIKeyBLKSVARAJLLMBR-UHFFFAOYSA-N
XLogP2.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.94
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)cyclobutane-1-carboxamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide (CID 146236598) is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide is COc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide?
The InChIKey is BLKSVARAJLLMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-16-4-2-11(3-5-16)12-6-13(7-12)17(20)19-15-8-14(9-15)18-10-22/h2-5,12-15H,6-9H2,1H3,(H,19,20).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide?
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.94, 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)cyclobutane-1-carboxamide is sourced from PubChem (CID 146236598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).