tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate

C19H19BrN2O2S — CID 145008037

IUPACtert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C19H19BrN2O2S/c1-19(2,3)24-18(23)22-17(25-14-7-5-4-6-8-14)15-10-9-13(12-21)11-16(15)20/h4-11,17H,1-3H3,(H,22,23)
InChIKeyNXJJEMVUKFFPBO-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate

tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate (PubChem CID 145008037) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
PubChem CID145008037
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Nametert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C19H19BrN2O2S/c1-19(2,3)24-18(23)22-17(25-14-7-5-4-6-8-14)15-10-9-13(12-21)11-16(15)20/h4-11,17H,1-3H3,(H,22,23)
InChIKeyNXJJEMVUKFFPBO-UHFFFAOYSA-N
XLogP5.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
CID 138630913
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
CID 118695688
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate (CID 145008037) is tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate is CC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccc(C#N)cc1Br.
What is the InChIKey of tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate?
The InChIKey is NXJJEMVUKFFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-19(2,3)24-18(23)22-17(25-14-7-5-4-6-8-14)15-10-9-13(12-21)11-16(15)20/h4-11,17H,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate?
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate has a molecular weight of 419.34 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate is sourced from PubChem (CID 145008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).