N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide

C21H26ClN3O2S — CID 9098035

IUPACN-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc(C)c(CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H26ClN3O2S/c1-15-12-19(26-2)20(27-3)13-16(15)14-24-8-10-25(11-9-24)21(28)23-18-6-4-17(22)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)
InChIKeyCLTSLTKIFAKOTQ-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.18
Rot. Bonds5

About N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide

N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 9098035) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID9098035
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc(C)c(CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H26ClN3O2S/c1-15-12-19(26-2)20(27-3)13-16(15)14-24-8-10-25(11-9-24)21(28)23-18-6-4-17(22)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)
InChIKeyCLTSLTKIFAKOTQ-UHFFFAOYSA-N
XLogP4.18
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 9098031
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 16577500
4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide
CID 166182970
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide (CID 9098035) is N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide is COc1cc(C)c(CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is CLTSLTKIFAKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-15-12-19(26-2)20(27-3)13-16(15)14-24-8-10-25(11-9-24)21(28)23-18-6-4-17(22)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28).
What are the key properties of N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 419.98 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9098035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).