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

C12H12N2OS — CID 116900321

IUPAC[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCOc1ccc(-c2ccnc(CS)n2)cc1
InChIInChI=1S/C12H12N2OS/c1-15-10-4-2-9(3-5-10)11-6-7-13-12(8-16)14-11/h2-7,16H,8H2,1H3
InChIKeySONOPRMSSUSWQM-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.58
Rot. Bonds3

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

[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol (PubChem CID 116900321) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
PubChem CID116900321
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCOc1ccc(-c2ccnc(CS)n2)cc1
InChIInChI=1S/C12H12N2OS/c1-15-10-4-2-9(3-5-10)11-6-7-13-12(8-16)14-11/h2-7,16H,8H2,1H3
InChIKeySONOPRMSSUSWQM-UHFFFAOYSA-N
XLogP2.58
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.58
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

[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900346
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900340
4-(4-methoxyphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903673
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]-N-methylmethanamine
CID 116897472
4-(4-ethoxyphenyl)-2-methoxypyrimidine
CID 116903760
2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-N-methylpropan-2-amine
CID 116900147
2-[3-(4-methoxyphenyl)phenyl]-4-phenylpyrimidine
CID 102598819
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 46172980
2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
CID 171989257
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
CID 116901312

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The IUPAC name of [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol (CID 116900321) is [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol.
What is the SMILES notation for [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The canonical SMILES for [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol is COc1ccc(-c2ccnc(CS)n2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
The InChIKey is SONOPRMSSUSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-15-10-4-2-9(3-5-10)11-6-7-13-12(8-16)14-11/h2-7,16H,8H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol?
[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol has a molecular weight of 232.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol is sourced from PubChem (CID 116900321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).