N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C22H28FN3S — CID 4982600

IUPACN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3S/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyROCWTKKFKAWTJW-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.64
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 4982600) has the molecular formula C22H28FN3S and a molecular weight of 385.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID4982600
Molecular FormulaC22H28FN3S
Molecular Weight385.55 g/mol
Exact Mass385.20
IUPAC NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3S/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyROCWTKKFKAWTJW-UHFFFAOYSA-N
XLogP4.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.64
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

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336816
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19289541

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 4982600) is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is CC(C)(C)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is ROCWTKKFKAWTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3S/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27).
What are the key properties of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 385.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4982600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).