4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol

C26H32N2S — CID 154261504

IUPAC4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(S)cc3)nc2)cc1
InChIInChI=1S/C26H32N2S/c1-2-3-4-5-6-7-8-9-10-21-11-13-22(14-12-21)24-19-27-26(28-20-24)23-15-17-25(29)18-16-23/h11-20,29H,2-10H2,1H3
InChIKeyPMEXUOULLLTYAX-UHFFFAOYSA-N
MW404.62 g/mol
LogP7.78
Rot. Bonds11

About 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol

4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol (PubChem CID 154261504) has the molecular formula C26H32N2S and a molecular weight of 404.62 g/mol. Its IUPAC name is 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
PubChem CID154261504
Molecular FormulaC26H32N2S
Molecular Weight404.62 g/mol
Exact Mass404.23
IUPAC Name4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(S)cc3)nc2)cc1
InChIInChI=1S/C26H32N2S/c1-2-3-4-5-6-7-8-9-10-21-11-13-22(14-12-21)24-19-27-26(28-20-24)23-15-17-25(29)18-16-23/h11-20,29H,2-10H2,1H3
InChIKeyPMEXUOULLLTYAX-UHFFFAOYSA-N
XLogP7.78
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 57.78
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

2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
4-(4-octadecylphenyl)benzenethiol
CID 134936183
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol?
The IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol (CID 154261504) is 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol.
What is the SMILES notation for 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol?
The canonical SMILES for 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol is CCCCCCCCCCc1ccc(-c2cnc(-c3ccc(S)cc3)nc2)cc1.
What is the InChIKey of 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol?
The InChIKey is PMEXUOULLLTYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2S/c1-2-3-4-5-6-7-8-9-10-21-11-13-22(14-12-21)24-19-27-26(28-20-24)23-15-17-25(29)18-16-23/h11-20,29H,2-10H2,1H3.
What are the key properties of 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol?
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol has a molecular weight of 404.62 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol is sourced from PubChem (CID 154261504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).