N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide

C20H22F3N3OS — CID 19574372

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-5-6-18(27-19(22)23)17(11-14)24-20(28)26-9-7-25(8-10-26)13-15-3-2-4-16(21)12-15/h2-6,11-12,19H,7-10,13H2,1H3,(H,24,28)
InChIKeyOGKSKKWCYWMWAE-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.25
Rot. Bonds5

About N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide

N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574372) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574372
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-5-6-18(27-19(22)23)17(11-14)24-20(28)26-9-7-25(8-10-26)13-15-3-2-4-16(21)12-15/h2-6,11-12,19H,7-10,13H2,1H3,(H,24,28)
InChIKeyOGKSKKWCYWMWAE-UHFFFAOYSA-N
XLogP4.25
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.25
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

4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
CID 19574253
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 19289683
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401183
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105975
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
N-(2,5-dimethylphenyl)-1-[(3-fluorophenyl)methyl]piperidin-4-amine
CID 3665412

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19574372) is N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide is Cc1ccc(OC(F)F)c(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is OGKSKKWCYWMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-14-5-6-18(27-19(22)23)17(11-14)24-20(28)26-9-7-25(8-10-26)13-15-3-2-4-16(21)12-15/h2-6,11-12,19H,7-10,13H2,1H3,(H,24,28).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 409.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).