5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole

C15H9N5S2 — CID 90673810

IUPAC5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole
SMILESCn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21
InChIInChI=1S/C15H9N5S2/c1-20-14-7-12(18-9-22)11(17-8-21)6-13(14)19-15(20)10-4-2-3-5-16-10/h2-7H,1H3
InChIKeyRHWRALKSFWZDIU-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.10
Rot. Bonds3

About 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole

5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole (PubChem CID 90673810) has the molecular formula C15H9N5S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole
PubChem CID90673810
Molecular FormulaC15H9N5S2
Molecular Weight323.41 g/mol
Exact Mass323.03
IUPAC Name5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole
SMILESCn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21
InChIInChI=1S/C15H9N5S2/c1-20-14-7-12(18-9-22)11(17-8-21)6-13(14)19-15(20)10-4-2-3-5-16-10/h2-7H,1H3
InChIKeyRHWRALKSFWZDIU-UHFFFAOYSA-N
XLogP4.10
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 63892433
5-methyl-1,2-dipyridin-2-ylbenzimidazole
CID 59593999
3-methyl-2-pyridin-2-ylbenzo[e]benzimidazole;hydrochloride
CID 14011825
1-ethyl-2-pyridin-2-ylbenzimidazole-5-carbonitrile
CID 65040158
CID 119080360
CID 119080360
2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole
CID 89180674
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
CID 82145355
3-methyl-2-(2-methyl-3-pyridinyl)benzimidazole-5-carbonitrile
CID 104712271
2-[5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazol-2-yl]pyridine
CID 143627540
1,6-dimethyl-2-(2-pyridin-2-yloxyethyl)benzimidazole
CID 166647824
3-(5,6-dimethoxy-2-pyridin-2-ylbenzimidazol-1-yl)propan-1-amine
CID 94748494
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole-5-carbonitrile
CID 65035421

Frequently Asked Questions

What is the IUPAC name of 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole (CID 90673810) is 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole is Cn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21.
What is the InChIKey of 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole?
The InChIKey is RHWRALKSFWZDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5S2/c1-20-14-7-12(18-9-22)11(17-8-21)6-13(14)19-15(20)10-4-2-3-5-16-10/h2-7H,1H3.
What are the key properties of 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole?
5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole has a molecular weight of 323.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diisothiocyanato-1-methyl-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 90673810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).