2-(4-butylphenyl)-5-isothiocyanatopyrimidine

C15H15N3S — CID 164525967

IUPAC2-(4-butylphenyl)-5-isothiocyanatopyrimidine
SMILESCCCCc1ccc(-c2ncc(N=C=S)cn2)cc1
InChIInChI=1S/C15H15N3S/c1-2-3-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)18-11-19/h5-10H,2-4H2,1H3
InChIKeyMUAJDVDHPIZHEM-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.22
Rot. Bonds5

About 2-(4-butylphenyl)-5-isothiocyanatopyrimidine

2-(4-butylphenyl)-5-isothiocyanatopyrimidine (PubChem CID 164525967) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-butylphenyl)-5-isothiocyanatopyrimidine.

Molecular Properties

Compound Name2-(4-butylphenyl)-5-isothiocyanatopyrimidine
PubChem CID164525967
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-(4-butylphenyl)-5-isothiocyanatopyrimidine
SMILESCCCCc1ccc(-c2ncc(N=C=S)cn2)cc1
InChIInChI=1S/C15H15N3S/c1-2-3-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)18-11-19/h5-10H,2-4H2,1H3
InChIKeyMUAJDVDHPIZHEM-UHFFFAOYSA-N
XLogP4.22
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
CID 14618950
2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
CID 19891556
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972
2-(4-butylphenyl)-5-propylpyrimidine
CID 611185
2-(4-butylphenyl)pyrimidin-5-amine
CID 82288047
2-[4-(4-butylphenyl)phenyl]-5-propylpyrimidine
CID 20625407
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
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 2-(4-butylphenyl)-5-isothiocyanatopyrimidine?
The IUPAC name of 2-(4-butylphenyl)-5-isothiocyanatopyrimidine (CID 164525967) is 2-(4-butylphenyl)-5-isothiocyanatopyrimidine.
What is the SMILES notation for 2-(4-butylphenyl)-5-isothiocyanatopyrimidine?
The canonical SMILES for 2-(4-butylphenyl)-5-isothiocyanatopyrimidine is CCCCc1ccc(-c2ncc(N=C=S)cn2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-5-isothiocyanatopyrimidine?
The InChIKey is MUAJDVDHPIZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-3-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)18-11-19/h5-10H,2-4H2,1H3.
What are the key properties of 2-(4-butylphenyl)-5-isothiocyanatopyrimidine?
2-(4-butylphenyl)-5-isothiocyanatopyrimidine has a molecular weight of 269.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-5-isothiocyanatopyrimidine is sourced from PubChem (CID 164525967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).