6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole

C14H14N4OS — CID 99794984

IUPAC6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3ncccn3)[nH]c2c1
InChIInChI=1S/C14H14N4OS/c1-2-19-10-4-5-11-12(8-10)18-14(17-11)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyDNOJTVNTONOYNC-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.04
Rot. Bonds5

About 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole (PubChem CID 99794984) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
PubChem CID99794984
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3ncccn3)[nH]c2c1
InChIInChI=1S/C14H14N4OS/c1-2-19-10-4-5-11-12(8-10)18-14(17-11)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyDNOJTVNTONOYNC-UHFFFAOYSA-N
XLogP3.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 40553724
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole (CID 99794984) is 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole is CCOc1ccc2nc(SCc3ncccn3)[nH]c2c1.
What is the InChIKey of 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole?
The InChIKey is DNOJTVNTONOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-2-19-10-4-5-11-12(8-10)18-14(17-11)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole?
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole has a molecular weight of 286.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 99794984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).