N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H23F3N4OS — CID 53257114

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4OS/c1-13-8-14(2)24-18(9-13)25-19(29)27-6-4-26(5-7-27)16-10-15(20(21,22)23)11-17(12-16)28-3/h8-12H,4-7H2,1-3H3,(H,24,25,29)
InChIKeyUJDFJVKMTUFCHX-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.24
Rot. Bonds3

About N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257114) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257114
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4OS/c1-13-8-14(2)24-18(9-13)25-19(29)27-6-4-26(5-7-27)16-10-15(20(21,22)23)11-17(12-16)28-3/h8-12H,4-7H2,1-3H3,(H,24,25,29)
InChIKeyUJDFJVKMTUFCHX-UHFFFAOYSA-N
XLogP4.24
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethoxy)phenyl]-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1080923
4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257091
N-(4,6-dimethylpyridin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 53257104
4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethylpyridin-2-yl)piperazine-1-carbothioamide
CID 53257109
N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257148
4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxypyridin-2-yl)piperazine-1-carbothioamide
CID 53257172
2-[4-(3-Methoxy-phenyl)-piperazin-1-yl]-4,6-dimethyl-nicotinonitrile
CID 1448140
5-[3-(3-Methoxy-5-piperazin-1-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 118753266
(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene
CID 162653720
10,10-Dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
CID 162656311
17-(Trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene
CID 162667785
(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene
CID 162668321

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257114) is N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COc1cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is UJDFJVKMTUFCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-13-8-14(2)24-18(9-13)25-19(29)27-6-4-26(5-7-27)16-10-15(20(21,22)23)11-17(12-16)28-3/h8-12H,4-7H2,1-3H3,(H,24,25,29).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 424.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).