N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C18H19F3N4S — CID 4842429

IUPACN-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C18H19F3N4S/c1-13-2-5-15(6-3-13)23-17(26)25-10-8-24(9-11-25)16-7-4-14(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyCCFINXPRQUUCSF-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.93
Rot. Bonds2

About N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 4842429) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID4842429
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC NameN-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C18H19F3N4S/c1-13-2-5-15(6-3-13)23-17(26)25-10-8-24(9-11-25)16-7-4-14(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyCCFINXPRQUUCSF-UHFFFAOYSA-N
XLogP3.93
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 25059421
N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 8789877
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 155632607
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
N-[1-(4-methylphenyl)-3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]acetamide
CID 134049216
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 46800492
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 4842429) is N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is CCFINXPRQUUCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-13-2-5-15(6-3-13)23-17(26)25-10-8-24(9-11-25)16-7-4-14(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 380.44 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).