3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol

C24H36N2S — CID 135674976

IUPAC3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
SMILESCCCCCCCc1cnc(-c2ccc(S)cc2CCCCCCC)nc1
InChIInChI=1S/C24H36N2S/c1-3-5-7-9-11-13-20-18-25-24(26-19-20)23-16-15-22(27)17-21(23)14-12-10-8-6-4-2/h15-19,27H,3-14H2,1-2H3
InChIKeyJDBIBKRFGTWARW-UHFFFAOYSA-N
MW384.63 g/mol
LogP7.46
Rot. Bonds13

About 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol

3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol (PubChem CID 135674976) has the molecular formula C24H36N2S and a molecular weight of 384.63 g/mol. Its IUPAC name is 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol.

Molecular Properties

Compound Name3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
PubChem CID135674976
Molecular FormulaC24H36N2S
Molecular Weight384.63 g/mol
Exact Mass384.26
IUPAC Name3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
SMILESCCCCCCCc1cnc(-c2ccc(S)cc2CCCCCCC)nc1
InChIInChI=1S/C24H36N2S/c1-3-5-7-9-11-13-20-18-25-24(26-19-20)23-16-15-22(27)17-21(23)14-12-10-8-6-4-2/h15-19,27H,3-14H2,1-2H3
InChIKeyJDBIBKRFGTWARW-UHFFFAOYSA-N
XLogP7.46
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 57.46
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-(5-heptylpyrimidin-2-yl)-5-methylbenzenethiol
CID 135736663
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653
2-heptylbenzene-1,4-dithiol
CID 67231552
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
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
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 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol?
The IUPAC name of 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol (CID 135674976) is 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol.
What is the SMILES notation for 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol?
The canonical SMILES for 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol is CCCCCCCc1cnc(-c2ccc(S)cc2CCCCCCC)nc1.
What is the InChIKey of 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol?
The InChIKey is JDBIBKRFGTWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2S/c1-3-5-7-9-11-13-20-18-25-24(26-19-20)23-16-15-22(27)17-21(23)14-12-10-8-6-4-2/h15-19,27H,3-14H2,1-2H3.
What are the key properties of 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol?
3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol has a molecular weight of 384.63 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol is sourced from PubChem (CID 135674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).