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

C21H22F2N4S — CID 161116626

IUPAC4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
SMILESCC(F)(F)c1cccc(N2CCN(C(=S)N=C3Cc4ccccc4N3)CC2)c1
InChIInChI=1S/C21H22F2N4S/c1-21(22,23)16-6-4-7-17(14-16)26-9-11-27(12-10-26)20(28)25-19-13-15-5-2-3-8-18(15)24-19/h2-8,14H,9-13H2,1H3,(H,24,25,28)
InChIKeyDICODFLHJXWMTL-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.27
Rot. Bonds2

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

4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide (PubChem CID 161116626) has the molecular formula C21H22F2N4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
PubChem CID161116626
Molecular FormulaC21H22F2N4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
SMILESCC(F)(F)c1cccc(N2CCN(C(=S)N=C3Cc4ccccc4N3)CC2)c1
InChIInChI=1S/C21H22F2N4S/c1-21(22,23)16-6-4-7-17(14-16)26-9-11-27(12-10-26)20(28)25-19-13-15-5-2-3-8-18(15)24-19/h2-8,14H,9-13H2,1H3,(H,24,25,28)
InChIKeyDICODFLHJXWMTL-UHFFFAOYSA-N
XLogP4.27
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.27
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-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
CID 159713480
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
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
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-b]pyridine
CID 159832706
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768
(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 119828329

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide (CID 161116626) is 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide is CC(F)(F)c1cccc(N2CCN(C(=S)N=C3Cc4ccccc4N3)CC2)c1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
The InChIKey is DICODFLHJXWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4S/c1-21(22,23)16-6-4-7-17(14-16)26-9-11-27(12-10-26)20(28)25-19-13-15-5-2-3-8-18(15)24-19/h2-8,14H,9-13H2,1H3,(H,24,25,28).
What are the key properties of 4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide?
4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide has a molecular weight of 400.50 g/mol, XLogP of 4.27, 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-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide is sourced from PubChem (CID 161116626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).