2-(4-isothiocyanatophenyl)-5-nonylpyrimidine

C20H25N3S — CID 19891556

IUPAC2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C20H25N3S/c1-2-3-4-5-6-7-8-9-17-14-21-20(22-15-17)18-10-12-19(13-11-18)23-16-24/h10-15H,2-9H2,1H3
InChIKeyNXJYYDZUSQPYQG-UHFFFAOYSA-N
MW339.51 g/mol
LogP6.17
Rot. Bonds10

About 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine

2-(4-isothiocyanatophenyl)-5-nonylpyrimidine (PubChem CID 19891556) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
PubChem CID19891556
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C20H25N3S/c1-2-3-4-5-6-7-8-9-17-14-21-20(22-15-17)18-10-12-19(13-11-18)23-16-24/h10-15H,2-9H2,1H3
InChIKeyNXJYYDZUSQPYQG-UHFFFAOYSA-N
XLogP6.17
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
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
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029

Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine?
The IUPAC name of 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine (CID 19891556) is 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine?
The canonical SMILES for 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(N=C=S)cc2)nc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine?
The InChIKey is NXJYYDZUSQPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-2-3-4-5-6-7-8-9-17-14-21-20(22-15-17)18-10-12-19(13-11-18)23-16-24/h10-15H,2-9H2,1H3.
What are the key properties of 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine?
2-(4-isothiocyanatophenyl)-5-nonylpyrimidine has a molecular weight of 339.51 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)-5-nonylpyrimidine is sourced from PubChem (CID 19891556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).