1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole

C13H5F3N6O3S — CID 162584522

IUPAC1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole
SMILESO=[N+]([O-])c1cnc(-n2cnc3ccc(OC(F)(F)F)cc32)nc1N=C=S
InChIInChI=1S/C13H5F3N6O3S/c14-13(15,16)25-7-1-2-8-9(3-7)21(5-18-8)12-17-4-10(22(23)24)11(20-12)19-6-26/h1-5H
InChIKeyNYXQXRRFEHRONL-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole

1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole (PubChem CID 162584522) has the molecular formula C13H5F3N6O3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole.

Molecular Properties

Compound Name1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole
PubChem CID162584522
Molecular FormulaC13H5F3N6O3S
Molecular Weight382.28 g/mol
Exact Mass382.01
IUPAC Name1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole
SMILESO=[N+]([O-])c1cnc(-n2cnc3ccc(OC(F)(F)F)cc32)nc1N=C=S
InChIInChI=1S/C13H5F3N6O3S/c14-13(15,16)25-7-1-2-8-9(3-7)21(5-18-8)12-17-4-10(22(23)24)11(20-12)19-6-26/h1-5H
InChIKeyNYXQXRRFEHRONL-UHFFFAOYSA-N
XLogP3.36
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole?
The IUPAC name of 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole (CID 162584522) is 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole.
What is the SMILES notation for 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole?
The canonical SMILES for 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole is O=[N+]([O-])c1cnc(-n2cnc3ccc(OC(F)(F)F)cc32)nc1N=C=S.
What is the InChIKey of 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole?
The InChIKey is NYXQXRRFEHRONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N6O3S/c14-13(15,16)25-7-1-2-8-9(3-7)21(5-18-8)12-17-4-10(22(23)24)11(20-12)19-6-26/h1-5H.
What are the key properties of 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole?
1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole has a molecular weight of 382.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanato-5-nitropyrimidin-2-yl)-6-(trifluoromethoxy)benzimidazole is sourced from PubChem (CID 162584522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).