N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen

C17H22N2O2S — CID 153363145

IUPACN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen
SMILESCOc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1.[H][H]
InChIInChI=1S/C17H20N2O2S.H2/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);1H
InChIKeyZOSPXFBZXDEGOW-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.18
Rot. Bonds5

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

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen (PubChem CID 153363145) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen
PubChem CID153363145
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen
SMILESCOc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1.[H][H]
InChIInChI=1S/C17H20N2O2S.H2/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);1H
InChIKeyZOSPXFBZXDEGOW-UHFFFAOYSA-N
XLogP3.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.18
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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Related Compounds

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide
CID 146236598
(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
CID 153363158
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide
CID 146249092
N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen
CID 153363159
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)cyclobutyl]-5-oxopyrrolidine-3-carboxamide
CID 166282561
2-[[3-(4-methoxyphenyl)cyclobutyl]amino]-N-methylacetamide
CID 43635290
N-[5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]acetamide
CID 112541659
N-cyclopropyl-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866517
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
2-chloro-5-hydroxy-N-[3-(4-methoxyphenyl)cyclobutyl]pyridine-4-carboxamide
CID 167830716
2-[[3-(4-methoxyphenyl)cyclobutyl]amino]ethylurea
CID 83109435

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen (CID 153363145) is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen is COc1ccc(C2CC(C(=O)NC3CC(N=C=S)C3)C2)cc1.[H][H].
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen?
The InChIKey is ZOSPXFBZXDEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.H2/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);1H.
What are the key properties of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen?
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen has a molecular weight of 318.44 g/mol, XLogP of 3.18, 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;molecular hydrogen is sourced from PubChem (CID 153363145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).