N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide

C15H18N2O3S — CID 146249092

IUPACN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C15H18N2O3S/c1-19-13-2-4-14(5-3-13)20-7-6-15(18)17-12-8-11(9-12)16-10-21/h2-5,11-12H,6-9H2,1H3,(H,17,18)
InChIKeyXUXFUFVZMOWUSC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.21
Rot. Bonds7

About N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide (PubChem CID 146249092) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide
PubChem CID146249092
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C15H18N2O3S/c1-19-13-2-4-14(5-3-13)20-7-6-15(18)17-12-8-11(9-12)16-10-21/h2-5,11-12H,6-9H2,1H3,(H,17,18)
InChIKeyXUXFUFVZMOWUSC-UHFFFAOYSA-N
XLogP2.21
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-(4-methoxyphenoxy)propanamide
CID 974927
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen
CID 153363145
(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
CID 153363158
N-cyclohexyl-3-[2-(4-methoxyphenoxy)ethylsulfanyl]propanamide
CID 134001401
3-(4-methoxyphenoxy)-N-(2-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120598284
3-(4-methoxyphenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119424848
N-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methoxyphenoxy)propanamide
CID 104927572
3-[acetyl-[2-(4-methoxyphenoxy)ethyl]amino]-N-cycloheptylpropanamide
CID 113122371
N-(3-aminocyclobutyl)-3-phenoxypropanamide
CID 43595119
3-(4-tert-butylphenoxy)-N-cyclopropylpropanamide
CID 60631425
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methoxyphenoxy)butanamide
CID 55951561
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide (CID 146249092) is N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)NC2CC(N=C=S)C2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide?
The InChIKey is XUXFUFVZMOWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-19-13-2-4-14(5-3-13)20-7-6-15(18)17-12-8-11(9-12)16-10-21/h2-5,11-12H,6-9H2,1H3,(H,17,18).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide?
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide has a molecular weight of 306.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 146249092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).