2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate

C16H16N2O3S — CID 58663822

IUPAC2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCSC(=O)Nc1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-15(17-13-7-3-1-4-8-13)21-11-12-22-16(20)18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeySYHXBNQOOZRMRY-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.20
Rot. Bonds5

About 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate

2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate (PubChem CID 58663822) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
PubChem CID58663822
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCSC(=O)Nc1ccccc1
InChIInChI=1S/C16H16N2O3S/c19-15(17-13-7-3-1-4-8-13)21-11-12-22-16(20)18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeySYHXBNQOOZRMRY-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
2-(4-anilino-4-oxobutyl)sulfanylethyl N-phenylcarbamate
CID 143027489
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
2-ethoxyethyl N-phenylcarbamate
CID 4101389
3-methylbutyl N-phenylcarbamate
CID 69480810
S-heptyl N-phenylcarbamothioate
CID 118643411
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
dodecyl N-phenylcarbamate
CID 521818
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
2-nitroethyl N-phenylcarbamate
CID 154110399

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate?
The IUPAC name of 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate (CID 58663822) is 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate.
What is the SMILES notation for 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate?
The canonical SMILES for 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCSC(=O)Nc1ccccc1.
What is the InChIKey of 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate?
The InChIKey is SYHXBNQOOZRMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(17-13-7-3-1-4-8-13)21-11-12-22-16(20)18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20).
What are the key properties of 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate?
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate has a molecular weight of 316.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate is sourced from PubChem (CID 58663822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).