2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol

C12H12BrN3S — CID 116975393

IUPAC2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol
SMILESSCCNc1ncc(-c2ccccc2Br)cn1
InChIInChI=1S/C12H12BrN3S/c13-11-4-2-1-3-10(11)9-7-15-12(16-8-9)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16)
InChIKeyQHKNCICSNARLDC-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.25
Rot. Bonds4

About 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol

2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol (PubChem CID 116975393) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol
PubChem CID116975393
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol
SMILESSCCNc1ncc(-c2ccccc2Br)cn1
InChIInChI=1S/C12H12BrN3S/c13-11-4-2-1-3-10(11)9-7-15-12(16-8-9)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16)
InChIKeyQHKNCICSNARLDC-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol
CID 116975082
2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol
CID 116975365
N-methyl-N'-[5-(2-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974208
2-[(5-methylpyrimidin-2-yl)amino]ethanethiol
CID 116975357
N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224166
N'-[5-(2-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224164
5-(2-bromophenyl)-2-methylpyridine
CID 156556672
N',N'-dimethyl-N-(5-phenylpyrimidin-2-yl)ethane-1,2-diamine
CID 3613650
2-[(5-phenylpyrimidin-2-yl)amino]ethanol
CID 5157683
N-methyl-N'-(5-pyridin-2-ylpyrimidin-2-yl)ethane-1,2-diamine
CID 116974213
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975653
1-N-[5-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974554

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol?
The IUPAC name of 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol (CID 116975393) is 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol?
The canonical SMILES for 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol is SCCNc1ncc(-c2ccccc2Br)cn1.
What is the InChIKey of 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol?
The InChIKey is QHKNCICSNARLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-11-4-2-1-3-10(11)9-7-15-12(16-8-9)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16).
What are the key properties of 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol?
2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol has a molecular weight of 310.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]ethanethiol is sourced from PubChem (CID 116975393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).