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

C13H14N2OS — CID 116900346

IUPAC[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCCOc1ccc(-c2ccnc(CS)n2)cc1
InChIInChI=1S/C13H14N2OS/c1-2-16-11-5-3-10(4-6-11)12-7-8-14-13(9-17)15-12/h3-8,17H,2,9H2,1H3
InChIKeyPXODHXNMXLHLSB-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.97
Rot. Bonds4

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

[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol (PubChem CID 116900346) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
PubChem CID116900346
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
SMILESCCOc1ccc(-c2ccnc(CS)n2)cc1
InChIInChI=1S/C13H14N2OS/c1-2-16-11-5-3-10(4-6-11)12-7-8-14-13(9-17)15-12/h3-8,17H,2,9H2,1H3
InChIKeyPXODHXNMXLHLSB-UHFFFAOYSA-N
XLogP2.97
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900321
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]-N-methylmethanamine
CID 116897472
4-(4-ethoxyphenyl)-2-methoxypyrimidine
CID 116903760
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901466
[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900340
2-(4-ethoxyphenyl)-4-fluoropyridine
CID 102824424
4-chloro-2-(4-ethoxyphenyl)pyridine
CID 102825071
6-(4-ethoxyphenyl)-2-ethyl-5-methylpyrimidin-4-amine
CID 80975228
[4-(4-ethoxyphenyl)-6-methylpyrimidin-2-yl]methanol
CID 116893816
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
4-chloro-6-(4-ethoxyphenyl)-2-propylpyrimidine
CID 80945258
3,5-bis(4-ethoxyphenyl)-1,2,4-triazine
CID 154146425

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol?
The IUPAC name of [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol (CID 116900346) is [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol.
What is the SMILES notation for [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol?
The canonical SMILES for [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol is CCOc1ccc(-c2ccnc(CS)n2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol?
The InChIKey is PXODHXNMXLHLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-16-11-5-3-10(4-6-11)12-7-8-14-13(9-17)15-12/h3-8,17H,2,9H2,1H3.
What are the key properties of [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol?
[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol has a molecular weight of 246.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol is sourced from PubChem (CID 116900346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).