N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C15H16F3N5S — CID 134429286

IUPACN-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccn[nH]3)CC2)c1
InChIInChI=1S/C15H16F3N5S/c16-15(17,18)11-2-1-3-12(10-11)22-6-8-23(9-7-22)14(24)20-13-4-5-19-21-13/h1-5,10H,6-9H2,(H2,19,20,21,24)
InChIKeyDDWVRSDHWVHFAL-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.95
Rot. Bonds2

About N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 134429286) has the molecular formula C15H16F3N5S and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID134429286
Molecular FormulaC15H16F3N5S
Molecular Weight355.39 g/mol
Exact Mass355.11
IUPAC NameN-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccn[nH]3)CC2)c1
InChIInChI=1S/C15H16F3N5S/c16-15(17,18)11-2-1-3-12(10-11)22-6-8-23(9-7-22)14(24)20-13-4-5-19-21-13/h1-5,10H,6-9H2,(H2,19,20,21,24)
InChIKeyDDWVRSDHWVHFAL-UHFFFAOYSA-N
XLogP2.95
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(2-phenylethyl)-N'-1H-pyrazol-3-yl-
CID 3001115
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carbothioamide
CID 1473151
6-Sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135448404
5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218324
5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218325
4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218327
N-(1-methyl-3-phenyl-1h-pyrazol-5-yl)-4-(3-(trifluoromethyl)phenyl)piperazine-1-carbothioamide
CID 146037862
1-(4-cyclohexylphenyl)-3-(1H-pyrazol-5-yl)thiourea
CID 178318131
1-(1-methyl-1H-pyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 970491
4-(p-Methylphenyl)aminopyrazolo[3,4-d]pyrimidin-6-thion
CID 135436400
N-(4,5-dihydro-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 12763821
1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 18523458

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 134429286) is N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccn[nH]3)CC2)c1.
What is the InChIKey of N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is DDWVRSDHWVHFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5S/c16-15(17,18)11-2-1-3-12(10-11)22-6-8-23(9-7-22)14(24)20-13-4-5-19-21-13/h1-5,10H,6-9H2,(H2,19,20,21,24).
What are the key properties of N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 355.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).