4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide

C16H23ClF3N4S+ — CID 7222272

IUPAC4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
SMILESCC[C@@H](C)CNC(=S)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H22ClF3N4S/c1-3-11(2)9-22-15(25)24-6-4-23(5-7-24)14-13(17)8-12(10-21-14)16(18,19)20/h8,10-11H,3-7,9H2,1-2H3,(H,22,25)/p+1/t11-/m1/s1
InChIKeyQCSGFMSHOCQNLY-LLVKDONJSA-O
MW395.90 g/mol
LogP3.22
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide (PubChem CID 7222272) has the molecular formula C16H23ClF3N4S+ and a molecular weight of 395.90 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
PubChem CID7222272
Molecular FormulaC16H23ClF3N4S+
Molecular Weight395.90 g/mol
Exact Mass395.13
IUPAC Name4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
SMILESCC[C@@H](C)CNC(=S)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H22ClF3N4S/c1-3-11(2)9-22-15(25)24-6-4-23(5-7-24)14-13(17)8-12(10-21-14)16(18,19)20/h8,10-11H,3-7,9H2,1-2H3,(H,22,25)/p+1/t11-/m1/s1
InChIKeyQCSGFMSHOCQNLY-LLVKDONJSA-O
XLogP3.22
TPSA32.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
CID 7222253
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
CID 7037019
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide
CID 2470564

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide (CID 7222272) is 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide is CC[C@@H](C)CNC(=S)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide?
The InChIKey is QCSGFMSHOCQNLY-LLVKDONJSA-O. The full InChI is InChI=1S/C16H22ClF3N4S/c1-3-11(2)9-22-15(25)24-6-4-23(5-7-24)14-13(17)8-12(10-21-14)16(18,19)20/h8,10-11H,3-7,9H2,1-2H3,(H,22,25)/p+1/t11-/m1/s1.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide has a molecular weight of 395.90 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide is sourced from PubChem (CID 7222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).