benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate

C17H17NO2S — CID 162411922

IUPACbenzyl N-phenylsulfanyl-N-prop-2-enylcarbamate
SMILESC=CCN(Sc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-13-18(21-16-11-7-4-8-12-16)17(19)20-14-15-9-5-3-6-10-15/h2-12H,1,13-14H2
InChIKeyNURCAVDHXYZYDS-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.52
Rot. Bonds6

About benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate

benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate (PubChem CID 162411922) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-phenylsulfanyl-N-prop-2-enylcarbamate
PubChem CID162411922
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Namebenzyl N-phenylsulfanyl-N-prop-2-enylcarbamate
SMILESC=CCN(Sc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-13-18(21-16-11-7-4-8-12-16)17(19)20-14-15-9-5-3-6-10-15/h2-12H,1,13-14H2
InChIKeyNURCAVDHXYZYDS-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate (CID 162411922) is benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate is C=CCN(Sc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate?
The InChIKey is NURCAVDHXYZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-13-18(21-16-11-7-4-8-12-16)17(19)20-14-15-9-5-3-6-10-15/h2-12H,1,13-14H2.
What are the key properties of benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate?
benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate has a molecular weight of 299.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-phenylsulfanyl-N-prop-2-enylcarbamate is sourced from PubChem (CID 162411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).