(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate

C15H14N2O4S — CID 579779

IUPAC(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
SMILESO=C(NCCSc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4S/c18-15(16-10-11-22-14-4-2-1-3-5-14)21-13-8-6-12(7-9-13)17(19)20/h1-9H,10-11H2,(H,16,18)
InChIKeyYGYMADBZTVASSE-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.48
Rot. Bonds6

About (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate

(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate (PubChem CID 579779) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
PubChem CID579779
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
SMILESO=C(NCCSc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4S/c18-15(16-10-11-22-14-4-2-1-3-5-14)21-13-8-6-12(7-9-13)17(19)20/h1-9H,10-11H2,(H,16,18)
InChIKeyYGYMADBZTVASSE-UHFFFAOYSA-N
XLogP3.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7603901
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
(4-nitrophenyl) N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 153437961
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate (CID 579779) is (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate is O=C(NCCSc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate?
The InChIKey is YGYMADBZTVASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-15(16-10-11-22-14-4-2-1-3-5-14)21-13-8-6-12(7-9-13)17(19)20/h1-9H,10-11H2,(H,16,18).
What are the key properties of (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate?
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate has a molecular weight of 318.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate is sourced from PubChem (CID 579779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).