4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

C26H32N6OS — CID 102038379

IUPAC4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(C6CCCCC6)nc45)CC3)c2[nH]1
InChIInChI=1S/C26H32N6OS/c34-26-28-20-9-5-11-22(24(20)30-26)33-17-16-31-12-14-32(15-13-31)21-10-4-8-19-23(21)29-25(27-19)18-6-2-1-3-7-18/h4-5,8-11,18H,1-3,6-7,12-17H2,(H,27,29)(H2,28,30,34)
InChIKeyLBDWJJFGQVKUBV-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.35
Rot. Bonds6

About 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 102038379) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
PubChem CID102038379
Molecular FormulaC26H32N6OS
Molecular Weight476.65 g/mol
Exact Mass476.24
IUPAC Name4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(C6CCCCC6)nc45)CC3)c2[nH]1
InChIInChI=1S/C26H32N6OS/c34-26-28-20-9-5-11-22(24(20)30-26)33-17-16-31-12-14-32(15-13-31)21-10-4-8-19-23(21)29-25(27-19)18-6-2-1-3-7-18/h4-5,8-11,18H,1-3,6-7,12-17H2,(H,27,29)(H2,28,30,34)
InChIKeyLBDWJJFGQVKUBV-UHFFFAOYSA-N
XLogP5.35
TPSA75.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(3-bromophenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 25194204
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclohexanecarboxamide
CID 11548491
1-cyclohexyl-3-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]urea
CID 69469077
2-[4-(4-piperazin-1-yl-1H-benzimidazol-2-yl)piperidin-1-yl]acetic acid
CID 18783850
2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
CID 25193899
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]cyclobutanecarboxamide
CID 11678078
2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
CID 25193490
N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
CID 11707002
4-[2-[4-[2-(3-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
CID 91341455
1-methyl-4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine
CID 58817389
4-(4-methylpiperazin-1-yl)-2-[3-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole
CID 137109029
4-[2-(4-benzylpiperidin-1-yl)ethoxy]-1,3-dihydrobenzimidazol-2-one
CID 54252384

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 102038379) is 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2cccc(OCCN3CCN(c4cccc5[nH]c(C6CCCCC6)nc45)CC3)c2[nH]1.
What is the InChIKey of 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LBDWJJFGQVKUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6OS/c34-26-28-20-9-5-11-22(24(20)30-26)33-17-16-31-12-14-32(15-13-31)21-10-4-8-19-23(21)29-25(27-19)18-6-2-1-3-7-18/h4-5,8-11,18H,1-3,6-7,12-17H2,(H,27,29)(H2,28,30,34).
What are the key properties of 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 476.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 102038379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).