4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide

C21H23FN4S — CID 43815871

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCN(C(=S)Nc4ccc(F)cc4)CC3)[nH]c2cc1C
InChIInChI=1S/C21H23FN4S/c1-13-11-18-19(12-14(13)2)25-20(24-18)15-7-9-26(10-8-15)21(27)23-17-5-3-16(22)4-6-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyNZMQNTQLHHPPDG-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.90
Rot. Bonds2

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide (PubChem CID 43815871) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
PubChem CID43815871
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
SMILESCc1cc2nc(C3CCN(C(=S)Nc4ccc(F)cc4)CC3)[nH]c2cc1C
InChIInChI=1S/C21H23FN4S/c1-13-11-18-19(12-14(13)2)25-20(24-18)15-7-9-26(10-8-15)21(27)23-17-5-3-16(22)4-6-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyNZMQNTQLHHPPDG-UHFFFAOYSA-N
XLogP4.90
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 1430645
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 5017850
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
4-(1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 43815863
4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 1430350
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-propylpiperidine-1-carbothioamide
CID 3223913
3-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 3223996
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide (CID 43815871) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide is Cc1cc2nc(C3CCN(C(=S)Nc4ccc(F)cc4)CC3)[nH]c2cc1C.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The InChIKey is NZMQNTQLHHPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c1-13-11-18-19(12-14(13)2)25-20(24-18)15-7-9-26(10-8-15)21(27)23-17-5-3-16(22)4-6-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide has a molecular weight of 382.51 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 43815871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).