N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide

C16H20N2O2S — CID 146249091

IUPACN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15-7-5-12(6-8-15)3-2-4-16(19)18-14-9-13(10-14)17-11-21/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyZODZAMBXXFKUEW-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.77
Rot. Bonds7

About N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide

N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide (PubChem CID 146249091) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide
PubChem CID146249091
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC2CC(N=C=S)C2)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15-7-5-12(6-8-15)3-2-4-16(19)18-14-9-13(10-14)17-11-21/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyZODZAMBXXFKUEW-UHFFFAOYSA-N
XLogP2.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.77
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)-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide (CID 146249091) is N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide is COc1ccc(CCCC(=O)NC2CC(N=C=S)C2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide?
The InChIKey is ZODZAMBXXFKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-15-7-5-12(6-8-15)3-2-4-16(19)18-14-9-13(10-14)17-11-21/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide?
N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide has a molecular weight of 304.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 146249091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).