[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone

C22H26N4OS — CID 66750926

IUPAC[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H26N4OS/c1-22(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)15-8-9-17-18(14-15)24-21(28)23-17/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28)
InChIKeyJHOQUGYGSICPQT-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.49
Rot. Bonds2

About [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone

[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone (PubChem CID 66750926) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
PubChem CID66750926
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H26N4OS/c1-22(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)15-8-9-17-18(14-15)24-21(28)23-17/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28)
InChIKeyJHOQUGYGSICPQT-UHFFFAOYSA-N
XLogP4.49
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110400185
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
[4-(2-tert-butylphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 66751030
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate
CID 90931030
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
5-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110400197
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
CID 90806435

Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone?
The IUPAC name of [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone (CID 66750926) is [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone.
What is the SMILES notation for [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone?
The canonical SMILES for [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone is CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc3[nH]c(=S)[nH]c3c2)CC1.
What is the InChIKey of [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone?
The InChIKey is JHOQUGYGSICPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-22(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)15-8-9-17-18(14-15)24-21(28)23-17/h4-9,14H,10-13H2,1-3H3,(H2,23,24,28).
What are the key properties of [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone?
[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone has a molecular weight of 394.54 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone is sourced from PubChem (CID 66750926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).