4-(3-isothiocyanatopropyl)-1-tritylimidazole

C26H23N3S — CID 142471689

IUPAC4-(3-isothiocyanatopropyl)-1-tritylimidazole
SMILESS=C=NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H23N3S/c30-21-27-18-10-17-25-19-29(20-28-25)26(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,19-20H,10,17-18H2
InChIKeyMSUCLMVUWWPIBJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.76
Rot. Bonds8

About 4-(3-isothiocyanatopropyl)-1-tritylimidazole

4-(3-isothiocyanatopropyl)-1-tritylimidazole (PubChem CID 142471689) has the molecular formula C26H23N3S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(3-isothiocyanatopropyl)-1-tritylimidazole.

Molecular Properties

Compound Name4-(3-isothiocyanatopropyl)-1-tritylimidazole
PubChem CID142471689
Molecular FormulaC26H23N3S
Molecular Weight409.56 g/mol
Exact Mass409.16
IUPAC Name4-(3-isothiocyanatopropyl)-1-tritylimidazole
SMILESS=C=NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H23N3S/c30-21-27-18-10-17-25-19-29(20-28-25)26(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,19-20H,10,17-18H2
InChIKeyMSUCLMVUWWPIBJ-UHFFFAOYSA-N
XLogP5.76
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.76
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-isothiocyanatopropyl)-1-tritylimidazole?
The IUPAC name of 4-(3-isothiocyanatopropyl)-1-tritylimidazole (CID 142471689) is 4-(3-isothiocyanatopropyl)-1-tritylimidazole.
What is the SMILES notation for 4-(3-isothiocyanatopropyl)-1-tritylimidazole?
The canonical SMILES for 4-(3-isothiocyanatopropyl)-1-tritylimidazole is S=C=NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-(3-isothiocyanatopropyl)-1-tritylimidazole?
The InChIKey is MSUCLMVUWWPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S/c30-21-27-18-10-17-25-19-29(20-28-25)26(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,19-20H,10,17-18H2.
What are the key properties of 4-(3-isothiocyanatopropyl)-1-tritylimidazole?
4-(3-isothiocyanatopropyl)-1-tritylimidazole has a molecular weight of 409.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isothiocyanatopropyl)-1-tritylimidazole is sourced from PubChem (CID 142471689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).