[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate

C19H18N2O3S — CID 146249095

IUPAC[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate
SMILESCOc1ccc(-c2ccc(OC(=O)NC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C19H18N2O3S/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)24-19(22)21-16-10-15(11-16)20-12-25/h2-9,15-16H,10-11H2,1H3,(H,21,22)
InChIKeyOZGFFKHCQQAZKB-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.08
Rot. Bonds5

About [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate

[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate (PubChem CID 146249095) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate
PubChem CID146249095
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate
SMILESCOc1ccc(-c2ccc(OC(=O)NC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C19H18N2O3S/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)24-19(22)21-16-10-15(11-16)20-12-25/h2-9,15-16H,10-11H2,1H3,(H,21,22)
InChIKeyOZGFFKHCQQAZKB-UHFFFAOYSA-N
XLogP4.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate (CID 146249095) is [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate is COc1ccc(-c2ccc(OC(=O)NC3CC(N=C=S)C3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate?
The InChIKey is OZGFFKHCQQAZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)24-19(22)21-16-10-15(11-16)20-12-25/h2-9,15-16H,10-11H2,1H3,(H,21,22).
What are the key properties of [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate?
[4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate has a molecular weight of 354.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] N-(3-isothiocyanatocyclobutyl)carbamate is sourced from PubChem (CID 146249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).