[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol

C12H11BrN2OS — CID 116900340

IUPAC[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCOc1ccc(-c2ccnc(CS)n2)cc1Br
InChIInChI=1S/C12H11BrN2OS/c1-16-11-3-2-8(6-9(11)13)10-4-5-14-12(7-17)15-10/h2-6,17H,7H2,1H3
InChIKeyFDMIZYZKMMPQMY-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.34
Rot. Bonds3

About [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol

[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol (PubChem CID 116900340) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
PubChem CID116900340
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCOc1ccc(-c2ccnc(CS)n2)cc1Br
InChIInChI=1S/C12H11BrN2OS/c1-16-11-3-2-8(6-9(11)13)10-4-5-14-12(7-17)15-10/h2-6,17H,7H2,1H3
InChIKeyFDMIZYZKMMPQMY-UHFFFAOYSA-N
XLogP3.34
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900321
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine
CID 116897844
[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965884
[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]methanamine
CID 82475463
3-(3-bromo-4-methoxyphenyl)pyrazin-2-amine
CID 112559163
[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900346
2-[4-(3-ethyl-4-methoxyphenyl)pyrimidin-2-yl]ethanamine
CID 96664973
2-[4-(3-ethyl-4-methoxyphenyl)pyrimidin-2-yl]ethanol
CID 116899575
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
2-(3-bromo-4-methoxyphenyl)imidazo[1,2-a]pyrimidine
CID 696188
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The IUPAC name of [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol (CID 116900340) is [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol.
What is the SMILES notation for [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The canonical SMILES for [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol is COc1ccc(-c2ccnc(CS)n2)cc1Br.
What is the InChIKey of [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The InChIKey is FDMIZYZKMMPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-16-11-3-2-8(6-9(11)13)10-4-5-14-12(7-17)15-10/h2-6,17H,7H2,1H3.
What are the key properties of [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol has a molecular weight of 311.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol is sourced from PubChem (CID 116900340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).