4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol

C11H9ClN2S — CID 174529253

IUPAC4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1S
InChIInChI=1S/C11H9ClN2S/c1-7-6-8(2-3-10(7)15)9-4-5-13-11(12)14-9/h2-6,15H,1H3
InChIKeyNMVGAFYMXTZWJE-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.39
Rot. Bonds1

About 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol

4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol (PubChem CID 174529253) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
PubChem CID174529253
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1S
InChIInChI=1S/C11H9ClN2S/c1-7-6-8(2-3-10(7)15)9-4-5-13-11(12)14-9/h2-6,15H,1H3
InChIKeyNMVGAFYMXTZWJE-UHFFFAOYSA-N
XLogP3.39
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-methylphenyl)pyrimidine
CID 24901884
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
CID 116904381
2-chloro-4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidine
CID 118029072
5-(2-chloropyrimidin-4-yl)-2-methoxyphenol
CID 91620392
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
CID 24901971
5-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
CID 169085626
6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
CID 134228541
2-[3-(2-chloropyrimidin-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156767945
5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol (CID 174529253) is 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol is Cc1cc(-c2ccnc(Cl)n2)ccc1S.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol?
The InChIKey is NMVGAFYMXTZWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c1-7-6-8(2-3-10(7)15)9-4-5-13-11(12)14-9/h2-6,15H,1H3.
What are the key properties of 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol?
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol has a molecular weight of 236.73 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol is sourced from PubChem (CID 174529253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).