4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide

C20H24FN3S — CID 23877991

IUPAC4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3S/c1-15(2)18-5-3-4-6-19(18)22-20(25)24-13-11-23(12-14-24)17-9-7-16(21)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,22,25)
InChIKeyMLFDMWPUKRAECA-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.47
Rot. Bonds3

About 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide

4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 23877991) has the molecular formula C20H24FN3S and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID23877991
Molecular FormulaC20H24FN3S
Molecular Weight357.50 g/mol
Exact Mass357.17
IUPAC Name4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3S/c1-15(2)18-5-3-4-6-19(18)22-20(25)24-13-11-23(12-14-24)17-9-7-16(21)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,22,25)
InChIKeyMLFDMWPUKRAECA-UHFFFAOYSA-N
XLogP4.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43384653
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
(2S)-2-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9250174
4-(2,6-difluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112333
N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46673136
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
2-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 2653936
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 23877991) is 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide is CC(C)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is MLFDMWPUKRAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3S/c1-15(2)18-5-3-4-6-19(18)22-20(25)24-13-11-23(12-14-24)17-9-7-16(21)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,22,25).
What are the key properties of 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 357.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23877991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).