3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile

C13H10BrN3S — CID 79533537

IUPAC3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1cc(Br)ccc1N
InChIInChI=1S/C13H10BrN3S/c14-10-3-4-11(16)13(6-10)18-8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2
InChIKeyYIFATSFFYIDJBI-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.59
Rot. Bonds3

About 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile

3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 79533537) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID79533537
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1cc(Br)ccc1N
InChIInChI=1S/C13H10BrN3S/c14-10-3-4-11(16)13(6-10)18-8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2
InChIKeyYIFATSFFYIDJBI-UHFFFAOYSA-N
XLogP3.59
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
3-[(3-amino-4-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894086
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
3-[(4-hydroxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894652
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 55209838
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
3-(2-hydroxyethylsulfanylmethyl)pyridine-2-carbonitrile
CID 62893759
3-(bromomethyl)pyridine-2-carbonitrile;hydrobromide
CID 121231605
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 79533537) is 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile is N#Cc1ncccc1CSc1cc(Br)ccc1N.
What is the InChIKey of 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is YIFATSFFYIDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-10-3-4-11(16)13(6-10)18-8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2.
What are the key properties of 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile?
3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 320.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).