4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide

C22H24F2N4S — CID 159713480

IUPAC4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
SMILESCc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2
InChIInChI=1S/C22H24F2N4S/c1-15-6-7-19-16(12-15)13-20(25-19)26-21(29)28-10-8-27(9-11-28)18-5-3-4-17(14-18)22(2,23)24/h3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,29)
InChIKeyQTJSOIZUPVENAB-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.58
Rot. Bonds2

About 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide

4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide (PubChem CID 159713480) has the molecular formula C22H24F2N4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
PubChem CID159713480
Molecular FormulaC22H24F2N4S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
SMILESCc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2
InChIInChI=1S/C22H24F2N4S/c1-15-6-7-19-16(12-15)13-20(25-19)26-21(29)28-10-8-27(9-11-28)18-5-3-4-17(14-18)22(2,23)24/h3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,29)
InChIKeyQTJSOIZUPVENAB-UHFFFAOYSA-N
XLogP4.58
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
CID 161116626
N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 159713478
1-[3-(1,1-difluoroethyl)phenyl]piperazine;hydrochloride
CID 131731751
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 163972177
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 159352472
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-imine
CID 63178900
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide (CID 159713480) is 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide is Cc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The InChIKey is QTJSOIZUPVENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4S/c1-15-6-7-19-16(12-15)13-20(25-19)26-21(29)28-10-8-27(9-11-28)18-5-3-4-17(14-18)22(2,23)24/h3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,29).
What are the key properties of 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide has a molecular weight of 414.53 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide is sourced from PubChem (CID 159713480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).