N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C18H25F3N4S — CID 8789877

IUPACN-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H25F3N4S/c1-13-4-2-3-5-15(13)23-17(26)25-10-8-24(9-11-25)16-7-6-14(12-22-16)18(19,20)21/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyBJMNZNPKSNNSPD-UKRRQHHQSA-N
MW386.49 g/mol
LogP3.68
Rot. Bonds2

About N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 8789877) has the molecular formula C18H25F3N4S and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID8789877
Molecular FormulaC18H25F3N4S
Molecular Weight386.49 g/mol
Exact Mass386.18
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H25F3N4S/c1-13-4-2-3-5-15(13)23-17(26)25-10-8-24(9-11-25)16-7-6-14(12-22-16)18(19,20)21/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyBJMNZNPKSNNSPD-UKRRQHHQSA-N
XLogP3.68
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.68
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

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 98869647
N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 4842429
N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 46800492
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91491460
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
N-[(1R,2S)-2-methylcyclohexyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51642051
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 8789877) is N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is C[C@@H]1CCCC[C@H]1NC(=S)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is BJMNZNPKSNNSPD-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H25F3N4S/c1-13-4-2-3-5-15(13)23-17(26)25-10-8-24(9-11-25)16-7-6-14(12-22-16)18(19,20)21/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,26)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 386.49 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8789877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).