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

C18H22F3N5S — CID 146037822

IUPACN-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)n1
InChIInChI=1S/C18H22F3N5S/c1-13-11-16(24(2)23-13)22-17(27)26-9-7-25(8-10-26)12-14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)
InChIKeyZUOWDYFTWPJPBP-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.26
Rot. Bonds3

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

N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 146037822) has the molecular formula C18H22F3N5S and a molecular weight of 397.47 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID146037822
Molecular FormulaC18H22F3N5S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)n1
InChIInChI=1S/C18H22F3N5S/c1-13-11-16(24(2)23-13)22-17(27)26-9-7-25(8-10-26)12-14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)
InChIKeyZUOWDYFTWPJPBP-UHFFFAOYSA-N
XLogP3.26
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 146037822) is N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is ZUOWDYFTWPJPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5S/c1-13-11-16(24(2)23-13)22-17(27)26-9-7-25(8-10-26)12-14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3,(H,22,27).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 397.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 146037822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).