4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide

C20H23F2N3OS — CID 19574253

IUPAC4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
SMILESCc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H23F2N3OS/c1-15-7-8-18(26-19(21)22)17(13-15)23-20(27)25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,27)
InChIKeyCAEBFORJOVHHFR-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.11
Rot. Bonds5

About 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide

4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide (PubChem CID 19574253) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
PubChem CID19574253
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
SMILESCc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H23F2N3OS/c1-15-7-8-18(26-19(21)22)17(13-15)23-20(27)25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,27)
InChIKeyCAEBFORJOVHHFR-UHFFFAOYSA-N
XLogP4.11
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574372
4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 19289683
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401183
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289419
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide (CID 19574253) is 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide is Cc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide?
The InChIKey is CAEBFORJOVHHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-15-7-8-18(26-19(21)22)17(13-15)23-20(27)25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,27).
What are the key properties of 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide?
4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide has a molecular weight of 391.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).