2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile

C12H8BrN3S — CID 113324167

IUPAC2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile
SMILESN#Cc1cc(Sc2ccc(Br)cn2)ccc1N
InChIInChI=1S/C12H8BrN3S/c13-9-1-4-12(16-7-9)17-10-2-3-11(15)8(5-10)6-14/h1-5,7H,15H2
InChIKeyOONGBHOHFCPWFU-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.45
Rot. Bonds2

About 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile

2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile (PubChem CID 113324167) has the molecular formula C12H8BrN3S and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile
PubChem CID113324167
Molecular FormulaC12H8BrN3S
Molecular Weight306.19 g/mol
Exact Mass304.96
IUPAC Name2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile
SMILESN#Cc1cc(Sc2ccc(Br)cn2)ccc1N
InChIInChI=1S/C12H8BrN3S/c13-9-1-4-12(16-7-9)17-10-2-3-11(15)8(5-10)6-14/h1-5,7H,15H2
InChIKeyOONGBHOHFCPWFU-UHFFFAOYSA-N
XLogP3.45
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.45
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

1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 113433119
5-bromo-2-(4-methylphenyl)sulfanylpyridine
CID 55219804
2-[(5-bromo-2-pyridinyl)sulfanyl]-5-methylpyridin-4-amine
CID 83270139
2-aminobenzonitrile;2-amino-5-bromobenzonitrile
CID 159268277
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823
3-bromo-8-[(5-bromo-2-pyridinyl)sulfanyl]quinolin-5-amine
CID 106950003
2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
CID 80644250
4-[(5-bromo-2-pyridinyl)sulfanyl]pyridin-3-amine
CID 62112804
5-(4-bromophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877618
5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63237967
S-(5-bromo-2-pyridinyl)thiohydroxylamine
CID 177140372
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
CID 79582688

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile?
The IUPAC name of 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile (CID 113324167) is 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile?
The canonical SMILES for 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile is N#Cc1cc(Sc2ccc(Br)cn2)ccc1N.
What is the InChIKey of 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile?
The InChIKey is OONGBHOHFCPWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S/c13-9-1-4-12(16-7-9)17-10-2-3-11(15)8(5-10)6-14/h1-5,7H,15H2.
What are the key properties of 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile?
2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile has a molecular weight of 306.19 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile is sourced from PubChem (CID 113324167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).