4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide

C20H22N4OS — CID 1430350

IUPAC4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C20H22N4OS/c1-25-16-6-4-5-15(13-16)21-20(26)24-11-9-14(10-12-24)19-22-17-7-2-3-8-18(17)23-19/h2-8,13-14H,9-12H2,1H3,(H,21,26)(H,22,23)
InChIKeyCWEVBWOUPCJUNS-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.15
Rot. Bonds3

About 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide

4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 1430350) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID1430350
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C20H22N4OS/c1-25-16-6-4-5-15(13-16)21-20(26)24-11-9-14(10-12-24)19-22-17-7-2-3-8-18(17)23-19/h2-8,13-14H,9-12H2,1H3,(H,21,26)(H,22,23)
InChIKeyCWEVBWOUPCJUNS-UHFFFAOYSA-N
XLogP4.15
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.15
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-(1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 43815863
3-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)azetidine-1-carboxamide
CID 90505815
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 43815842
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 33121432
4-(1H-benzimidazol-2-yl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605637
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[6-(3-methoxyphenyl)-3-pyridinyl]methanone
CID 46851997
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 43815871
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 56852001
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 33112285
3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2952741
(3R)-3-(1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 41172691

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide (CID 1430350) is 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide is COc1cccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is CWEVBWOUPCJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-25-16-6-4-5-15(13-16)21-20(26)24-11-9-14(10-12-24)19-22-17-7-2-3-8-18(17)23-19/h2-8,13-14H,9-12H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 366.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1430350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).