5-butyl-2-(4-isothiocyanatophenyl)pyrimidine

C15H15N3S — CID 14618950

IUPAC5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
SMILESCCCCc1cnc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C15H15N3S/c1-2-3-4-12-9-16-15(17-10-12)13-5-7-14(8-6-13)18-11-19/h5-10H,2-4H2,1H3
InChIKeyQVSUZCIVIDTTBM-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.22
Rot. Bonds5

About 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine

5-butyl-2-(4-isothiocyanatophenyl)pyrimidine (PubChem CID 14618950) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine.

Molecular Properties

Compound Name5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
PubChem CID14618950
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
SMILESCCCCc1cnc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C15H15N3S/c1-2-3-4-12-9-16-15(17-10-12)13-5-7-14(8-6-13)18-11-19/h5-10H,2-4H2,1H3
InChIKeyQVSUZCIVIDTTBM-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

2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
CID 19891556
2-(4-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
2-(4-butylphenyl)-5-propylpyrimidine
CID 611185
5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine
CID 173402305
2-[4-(4-butylphenyl)phenyl]-5-propylpyrimidine
CID 20625407
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine?
The IUPAC name of 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine (CID 14618950) is 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine.
What is the SMILES notation for 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine?
The canonical SMILES for 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine is CCCCc1cnc(-c2ccc(N=C=S)cc2)nc1.
What is the InChIKey of 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine?
The InChIKey is QVSUZCIVIDTTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-3-4-12-9-16-15(17-10-12)13-5-7-14(8-6-13)18-11-19/h5-10H,2-4H2,1H3.
What are the key properties of 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine?
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine 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 5-butyl-2-(4-isothiocyanatophenyl)pyrimidine is sourced from PubChem (CID 14618950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).