1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone

C13H11BrN2OS — CID 66144132

IUPAC1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone
SMILESNc1ccncc1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-9-2-1-3-10(6-9)18-8-13(17)11-7-16-5-4-12(11)15/h1-7H,8H2,(H2,15,16)
InChIKeyIYSHTXDOTSQANL-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone

1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone (PubChem CID 66144132) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone
PubChem CID66144132
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone
SMILESNc1ccncc1C(=O)CSc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-9-2-1-3-10(6-9)18-8-13(17)11-7-16-5-4-12(11)15/h1-7H,8H2,(H2,15,16)
InChIKeyIYSHTXDOTSQANL-UHFFFAOYSA-N
XLogP3.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
CID 66144723
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
CID 66144131
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
N-(2-aminophenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 55119815
1-(4-amino-3-pyridinyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66085997
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
2-(3-bromophenyl)sulfanyl-1-(1-propylimidazol-2-yl)ethanone
CID 66144707
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
1-(2-amino-3-pyridinyl)-2-(3-chlorophenyl)sulfanylethanone
CID 66148493
N-(2-amino-4,6-dichlorophenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 62803542
1-(3-bromophenyl)sulfanyl-3-(3,4-dichlorophenyl)propan-2-one
CID 66144514

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone?
The IUPAC name of 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone (CID 66144132) is 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone is Nc1ccncc1C(=O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone?
The InChIKey is IYSHTXDOTSQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-9-2-1-3-10(6-9)18-8-13(17)11-7-16-5-4-12(11)15/h1-7H,8H2,(H2,15,16).
What are the key properties of 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone?
1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone has a molecular weight of 323.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone is sourced from PubChem (CID 66144132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).