methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate

C22H24N4O2S — CID 3223984

IUPACmethyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C22H24N4O2S/c1-14-9-10-18-19(12-14)24-20(23-18)15-6-5-11-26(13-15)22(29)25-17-8-4-3-7-16(17)21(27)28-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyKNGJXDPQOOHARM-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.23
Rot. Bonds3

About methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate

methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate (PubChem CID 3223984) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate
PubChem CID3223984
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Namemethyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C22H24N4O2S/c1-14-9-10-18-19(12-14)24-20(23-18)15-6-5-11-26(13-15)22(29)25-17-8-4-3-7-16(17)21(27)28-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyKNGJXDPQOOHARM-UHFFFAOYSA-N
XLogP4.23
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
(3S)-N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 7099391
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
(1,5-dimethylpyrazol-4-yl)-[(3S)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 97071724
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 129428981
N-(2-methoxyphenyl)-2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide
CID 1453158

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate (CID 3223984) is methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate?
The InChIKey is KNGJXDPQOOHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-9-10-18-19(12-14)24-20(23-18)15-6-5-11-26(13-15)22(29)25-17-8-4-3-7-16(17)21(27)28-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate?
methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate has a molecular weight of 408.53 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 3223984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).