4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide

C20H23Cl2N3S — CID 17374587

IUPAC4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H23Cl2N3S/c1-15(16-6-3-2-4-7-16)23-20(26)25-12-10-24(11-13-25)14-17-18(21)8-5-9-19(17)22/h2-9,15H,10-14H2,1H3,(H,23,26)
InChIKeyPLPZJDHCFNECTD-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.75
Rot. Bonds4

About 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide

4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide (PubChem CID 17374587) has the molecular formula C20H23Cl2N3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
PubChem CID17374587
Molecular FormulaC20H23Cl2N3S
Molecular Weight408.40 g/mol
Exact Mass407.10
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H23Cl2N3S/c1-15(16-6-3-2-4-7-16)23-20(26)25-12-10-24(11-13-25)14-17-18(21)8-5-9-19(17)22/h2-9,15H,10-14H2,1H3,(H,23,26)
InChIKeyPLPZJDHCFNECTD-UHFFFAOYSA-N
XLogP4.75
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.75
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-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22194707
1-[(2,6-dichlorophenyl)methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 94024123
4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide
CID 17148718
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
N-[1-(4-chlorophenyl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 133260443
N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23739841
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 8626833
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 2187102

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide (CID 17374587) is 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide is CC(NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is PLPZJDHCFNECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3S/c1-15(16-6-3-2-4-7-16)23-20(26)25-12-10-24(11-13-25)14-17-18(21)8-5-9-19(17)22/h2-9,15H,10-14H2,1H3,(H,23,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide?
4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 408.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).