3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile

C12H11BrN2S — CID 106428658

IUPAC3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
SMILESC#CCSCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H11BrN2S/c1-2-4-16-5-3-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2
InChIKeyMYGQQPASLGAPRL-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.10
Rot. Bonds5

About 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile

3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile (PubChem CID 106428658) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
PubChem CID106428658
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
SMILESC#CCSCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H11BrN2S/c1-2-4-16-5-3-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2
InChIKeyMYGQQPASLGAPRL-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
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3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
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3-bromo-5-(2-cyclopentylethylamino)benzonitrile
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3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
CID 102817362
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
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3-bromo-5-(3-butoxypropylamino)benzonitrile
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3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
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5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline
CID 114187898

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile (CID 106428658) is 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile is C#CCSCCNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
The InChIKey is MYGQQPASLGAPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c1-2-4-16-5-3-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2.
What are the key properties of 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile?
3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile has a molecular weight of 295.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile is sourced from PubChem (CID 106428658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).