4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide

C20H29N5S — CID 19293322

IUPAC4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(Cc3cn(CC)nc3C)CC2)cc1
InChIInChI=1S/C20H29N5S/c1-4-17-6-8-19(9-7-17)21-20(26)24-12-10-23(11-13-24)14-18-15-25(5-2)22-16(18)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26)
InChIKeyZXASTBSNYXHWRS-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.29
Rot. Bonds5

About 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide

4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide (PubChem CID 19293322) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
PubChem CID19293322
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(Cc3cn(CC)nc3C)CC2)cc1
InChIInChI=1S/C20H29N5S/c1-4-17-6-8-19(9-7-17)21-20(26)24-12-10-23(11-13-24)14-18-15-25(5-2)22-16(18)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26)
InChIKeyZXASTBSNYXHWRS-UHFFFAOYSA-N
XLogP3.29
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.29
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

N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291744
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293332
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291545
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763
N-(3-chlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 19293600

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide (CID 19293322) is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(Cc3cn(CC)nc3C)CC2)cc1.
What is the InChIKey of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The InChIKey is ZXASTBSNYXHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-4-17-6-8-19(9-7-17)21-20(26)24-12-10-23(11-13-24)14-18-15-25(5-2)22-16(18)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26).
What are the key properties of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19293322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).