tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C17H22BrN3O2S — CID 155760884

IUPACtert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=S)[nH]c3c(Br)cccc32)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-17(2,3)23-16(22)20-9-7-11(8-10-20)21-13-6-4-5-12(18)14(13)19-15(21)24/h4-6,11H,7-10H2,1-3H3,(H,19,24)
InChIKeyVVRVNOJLITWVEF-UHFFFAOYSA-N
MW412.35 g/mol
LogP5.03
Rot. Bonds1

About tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 155760884) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID155760884
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Nametert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=S)[nH]c3c(Br)cccc32)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-17(2,3)23-16(22)20-9-7-11(8-10-20)21-13-6-4-5-12(18)14(13)19-15(21)24/h4-6,11H,7-10H2,1-3H3,(H,19,24)
InChIKeyVVRVNOJLITWVEF-UHFFFAOYSA-N
XLogP5.03
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(4-bromo-2-oxo-1,3-dihydroindol-3-yl)piperidine-1-carboxylate
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CID 12027636
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5-bromonaphthalen-2-ol;tert-butyl 4-hydroxypiperidine-1-carboxylate
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tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 155760884) is tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=S)[nH]c3c(Br)cccc32)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is VVRVNOJLITWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-17(2,3)23-16(22)20-9-7-11(8-10-20)21-13-6-4-5-12(18)14(13)19-15(21)24/h4-6,11H,7-10H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 412.35 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155760884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).