4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

C20H29N5OS — CID 19291616

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C20H29N5OS/c1-16-19(17(2)25(22-16)18-7-5-4-6-8-18)15-23-10-12-24(13-11-23)20(27)21-9-14-26-3/h4-8H,9-15H2,1-3H3,(H,21,27)
InChIKeyWBPGDZHRPOZVKL-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.13
Rot. Bonds6

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 19291616) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID19291616
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C20H29N5OS/c1-16-19(17(2)25(22-16)18-7-5-4-6-8-18)15-23-10-12-24(13-11-23)20(27)21-9-14-26-3/h4-8H,9-15H2,1-3H3,(H,21,27)
InChIKeyWBPGDZHRPOZVKL-UHFFFAOYSA-N
XLogP2.13
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291590
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291627
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291621
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 19291616) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is WBPGDZHRPOZVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-16-19(17(2)25(22-16)18-7-5-4-6-8-18)15-23-10-12-24(13-11-23)20(27)21-9-14-26-3/h4-8H,9-15H2,1-3H3,(H,21,27).
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 387.55 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19291616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).