O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate

C24H26N2OS — CID 88738290

IUPACO-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate
SMILESCCCCCCc1cnc(-c2ccc(OC(=S)c3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C24H26N2OS/c1-3-4-5-6-7-19-16-25-23(26-17-19)20-12-14-22(15-13-20)27-24(28)21-10-8-18(2)9-11-21/h8-17H,3-7H2,1-2H3
InChIKeyTTZAHQFNJFZILH-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.33
Rot. Bonds8

About O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate

O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate (PubChem CID 88738290) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate
PubChem CID88738290
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC NameO-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate
SMILESCCCCCCc1cnc(-c2ccc(OC(=S)c3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C24H26N2OS/c1-3-4-5-6-7-19-16-25-23(26-17-19)20-12-14-22(15-13-20)27-24(28)21-10-8-18(2)9-11-21/h8-17H,3-7H2,1-2H3
InChIKeyTTZAHQFNJFZILH-UHFFFAOYSA-N
XLogP6.33
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
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

Frequently Asked Questions

What is the IUPAC name of O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate?
The IUPAC name of O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate (CID 88738290) is O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate?
The canonical SMILES for O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate is CCCCCCc1cnc(-c2ccc(OC(=S)c3ccc(C)cc3)cc2)nc1.
What is the InChIKey of O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate?
The InChIKey is TTZAHQFNJFZILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-3-4-5-6-7-19-16-25-23(26-17-19)20-12-14-22(15-13-20)27-24(28)21-10-8-18(2)9-11-21/h8-17H,3-7H2,1-2H3.
What are the key properties of O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate?
O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate has a molecular weight of 390.55 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 88738290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).