N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C17H23N5S — CID 19291500

IUPACN-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N5S/c1-14-3-5-16(6-4-14)19-17(23)22-9-7-21(8-10-22)13-15-11-18-20(2)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,23)
InChIKeyVOULZTSEUXDGSW-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.24
Rot. Bonds3

About N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291500) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291500
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC NameN-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N5S/c1-14-3-5-16(6-4-14)19-17(23)22-9-7-21(8-10-22)13-15-11-18-20(2)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,23)
InChIKeyVOULZTSEUXDGSW-UHFFFAOYSA-N
XLogP2.24
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.24
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-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26336928
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291545
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291500) is N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(Cc3cnn(C)c3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is VOULZTSEUXDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-14-3-5-16(6-4-14)19-17(23)22-9-7-21(8-10-22)13-15-11-18-20(2)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,23).
What are the key properties of N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 329.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).