4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide

C20H22FN5S — CID 1462230

IUPAC4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESCCn1c(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C20H22FN5S/c1-2-26-18-6-4-3-5-17(18)23-19(26)24-11-13-25(14-12-24)20(27)22-16-9-7-15(21)8-10-16/h3-10H,2,11-14H2,1H3,(H,22,27)
InChIKeyXALKHQYNOJPDIH-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.71
Rot. Bonds3

About 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide

4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 1462230) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID1462230
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESCCn1c(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C20H22FN5S/c1-2-26-18-6-4-3-5-17(18)23-19(26)24-11-13-25(14-12-24)20(27)22-16-9-7-15(21)8-10-16/h3-10H,2,11-14H2,1H3,(H,22,27)
InChIKeyXALKHQYNOJPDIH-UHFFFAOYSA-N
XLogP3.71
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.71
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

4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
CID 1462205
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
CID 3733941
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
N-(2-chlorophenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 44754338
N-(2-ethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375427
N-(1,3-benzodioxol-5-yl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375452
[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 3545151
4-ethyl-N-(4-fluorophenyl)-3-oxoquinoxaline-2-carboxamide
CID 50808114
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643
1-ethyl-N-(4-fluorophenyl)benzimidazol-2-amine
CID 924376
2-cyclohexyl-1-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375593

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide (CID 1462230) is 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide is CCn1c(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)nc2ccccc21.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is XALKHQYNOJPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S/c1-2-26-18-6-4-3-5-17(18)23-19(26)24-11-13-25(14-12-24)20(27)22-16-9-7-15(21)8-10-16/h3-10H,2,11-14H2,1H3,(H,22,27).
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 383.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1462230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).