N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide

C16H22N4S — CID 3223959

IUPACN-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C16H22N4S/c1-3-17-16(21)20-8-4-5-12(10-20)15-18-13-7-6-11(2)9-14(13)19-15/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyCSXPMDLZKZSDFZ-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.95
Rot. Bonds2

About N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide

N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (PubChem CID 3223959) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
PubChem CID3223959
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C16H22N4S/c1-3-17-16(21)20-8-4-5-12(10-20)15-18-13-7-6-11(2)9-14(13)19-15/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyCSXPMDLZKZSDFZ-UHFFFAOYSA-N
XLogP2.95
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The IUPAC name of N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide (CID 3223959) is N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is CCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
The InChIKey is CSXPMDLZKZSDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-17-16(21)20-8-4-5-12(10-20)15-18-13-7-6-11(2)9-14(13)19-15/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide?
N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide has a molecular weight of 302.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).