1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate

C24H13ClN12O4S2 — CID 158470279

IUPAC1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate
SMILESN#CSc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].N#CSc1nc(Cl)ncc1[N+](=O)[O-].c1ccc2[nH]cnc2c1
InChIInChI=1S/C12H6N6O2S.C7H6N2.C5HClN4O2S/c13-6-21-11-10(18(19)20)5-14-12(16-11)17-7-15-8-3-1-2-4-9(8)17;1-2-4-7-6(3-1)8-5-9-7;6-5-8-1-3(10(11)12)4(9-5)13-2-7/h1-5,7H;1-5H,(H,8,9);1H
InChIKeyHGGNYFZTHLGOFF-UHFFFAOYSA-N
MW633.04 g/mol
LogP5.47
Rot. Bonds5

About 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate

1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate (PubChem CID 158470279) has the molecular formula C24H13ClN12O4S2 and a molecular weight of 633.04 g/mol. Its IUPAC name is 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate
PubChem CID158470279
Molecular FormulaC24H13ClN12O4S2
Molecular Weight633.04 g/mol
Exact Mass632.03
IUPAC Name1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate
SMILESN#CSc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].N#CSc1nc(Cl)ncc1[N+](=O)[O-].c1ccc2[nH]cnc2c1
InChIInChI=1S/C12H6N6O2S.C7H6N2.C5HClN4O2S/c13-6-21-11-10(18(19)20)5-14-12(16-11)17-7-15-8-3-1-2-4-9(8)17;1-2-4-7-6(3-1)8-5-9-7;6-5-8-1-3(10(11)12)4(9-5)13-2-7/h1-5,7H;1-5H,(H,8,9);1H
InChIKeyHGGNYFZTHLGOFF-UHFFFAOYSA-N
XLogP5.47
TPSA231.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate?
The IUPAC name of 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate (CID 158470279) is 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate.
What is the SMILES notation for 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate?
The canonical SMILES for 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate is N#CSc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].N#CSc1nc(Cl)ncc1[N+](=O)[O-].c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate?
The InChIKey is HGGNYFZTHLGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6O2S.C7H6N2.C5HClN4O2S/c13-6-21-11-10(18(19)20)5-14-12(16-11)17-7-15-8-3-1-2-4-9(8)17;1-2-4-7-6(3-1)8-5-9-7;6-5-8-1-3(10(11)12)4(9-5)13-2-7/h1-5,7H;1-5H,(H,8,9);1H.
What are the key properties of 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate?
1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate has a molecular weight of 633.04 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;[2-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 158470279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).