2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol

C18H24N2S — CID 135736663

IUPAC2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol
SMILESCCCCCCCc1cnc(-c2ccc(C)cc2S)nc1
InChIInChI=1S/C18H24N2S/c1-3-4-5-6-7-8-15-12-19-18(20-13-15)16-10-9-14(2)11-17(16)21/h9-13,21H,3-8H2,1-2H3
InChIKeyGYGRJGACUQUVCE-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.25
Rot. Bonds7

About 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol

2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol (PubChem CID 135736663) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol.

Molecular Properties

Compound Name2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol
PubChem CID135736663
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol
SMILESCCCCCCCc1cnc(-c2ccc(C)cc2S)nc1
InChIInChI=1S/C18H24N2S/c1-3-4-5-6-7-8-15-12-19-18(20-13-15)16-10-9-14(2)11-17(16)21/h9-13,21H,3-8H2,1-2H3
InChIKeyGYGRJGACUQUVCE-UHFFFAOYSA-N
XLogP5.25
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
CID 135674976
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-(2-fluoro-4-methylphenyl)-5-pentylpyridine
CID 19101131
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol?
The IUPAC name of 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol (CID 135736663) is 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol.
What is the SMILES notation for 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol?
The canonical SMILES for 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol is CCCCCCCc1cnc(-c2ccc(C)cc2S)nc1.
What is the InChIKey of 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol?
The InChIKey is GYGRJGACUQUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-3-4-5-6-7-8-15-12-19-18(20-13-15)16-10-9-14(2)11-17(16)21/h9-13,21H,3-8H2,1-2H3.
What are the key properties of 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol?
2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol has a molecular weight of 300.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol is sourced from PubChem (CID 135736663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).