2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile

C18H15BrF2N2S — CID 143994109

IUPAC2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile
SMILESCC(C)(C)S/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N
InChIInChI=1S/C18H15BrF2N2S/c1-18(2,3)24-23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-
InChIKeyUJBJEUICLCXNMM-QJOMJCCJSA-N
MW409.30 g/mol
LogP5.88
Rot. Bonds3

About 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile

2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile (PubChem CID 143994109) has the molecular formula C18H15BrF2N2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile
PubChem CID143994109
Molecular FormulaC18H15BrF2N2S
Molecular Weight409.30 g/mol
Exact Mass408.01
IUPAC Name2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile
SMILESCC(C)(C)S/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N
InChIInChI=1S/C18H15BrF2N2S/c1-18(2,3)24-23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-
InChIKeyUJBJEUICLCXNMM-QJOMJCCJSA-N
XLogP5.88
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
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2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
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2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
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2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
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5-bromo-2-fluoro-N'-hydroxybenzenecarboximidamide
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4-(5-bromo-2-fluorophenyl)-2-hydroxy-6-oxo-1H-pyridine-3-carbonitrile
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2-(2-cyano-3-fluorophenyl)guanidine
CID 130567699
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
CID 82975947
2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922324

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile (CID 143994109) is 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile is CC(C)(C)S/N=C(\c1cc(Br)ccc1F)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile?
The InChIKey is UJBJEUICLCXNMM-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H15BrF2N2S/c1-18(2,3)24-23-17(13-9-11(19)7-8-16(13)21)12-5-4-6-15(20)14(12)10-22/h4-9H,1-3H3/b23-17-.
What are the key properties of 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile?
2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile has a molecular weight of 409.30 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile is sourced from PubChem (CID 143994109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).