4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide

C20H28ClN5S — CID 19574540

IUPAC4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H28ClN5S/c1-16-14-17(2)26(23-16)9-5-8-22-20(27)25-12-10-24(11-13-25)15-18-6-3-4-7-19(18)21/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,27)
InChIKeyNRIHCSDLSQJKFD-UHFFFAOYSA-N
MW406.00 g/mol
LogP3.24
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide

4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide (PubChem CID 19574540) has the molecular formula C20H28ClN5S and a molecular weight of 406.00 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
PubChem CID19574540
Molecular FormulaC20H28ClN5S
Molecular Weight406.00 g/mol
Exact Mass405.18
IUPAC Name4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H28ClN5S/c1-16-14-17(2)26(23-16)9-5-8-22-20(27)25-12-10-24(11-13-25)15-18-6-3-4-7-19(18)21/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,27)
InChIKeyNRIHCSDLSQJKFD-UHFFFAOYSA-N
XLogP3.24
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111789388
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23934915
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 112803454
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 119064710
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide (CID 19574540) is 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide is Cc1cc(C)n(CCCNC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The InChIKey is NRIHCSDLSQJKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5S/c1-16-14-17(2)26(23-16)9-5-8-22-20(27)25-12-10-24(11-13-25)15-18-6-3-4-7-19(18)21/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,27).
What are the key properties of 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide has a molecular weight of 406.00 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).