benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate

C15H14BrNO2S — CID 24950005

IUPACbenzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
SMILESC/S(=N\C(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-20(14-9-7-13(16)8-10-14)17-15(18)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyUBZPQKJOOXZAKW-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.58
Rot. Bonds3

About benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate

benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate (PubChem CID 24950005) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
PubChem CID24950005
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Namebenzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
SMILESC/S(=N\C(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-20(14-9-7-13(16)8-10-14)17-15(18)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyUBZPQKJOOXZAKW-UHFFFAOYSA-N
XLogP4.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 4-bromobenzoate
CID 603177
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277770
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl acetate
CID 8785
benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277772
benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate
CID 177448728
benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
CID 57327279
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
benzyl N-(triphenyl-λ5-phosphanylidene)carbamate
CID 10916618

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate (CID 24950005) is benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate is C/S(=N\C(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate?
The InChIKey is UBZPQKJOOXZAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-20(14-9-7-13(16)8-10-14)17-15(18)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate?
benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate has a molecular weight of 352.25 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate is sourced from PubChem (CID 24950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).