1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide

C18H20F3N7S — CID 139359030

IUPAC1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide
SMILESC=N/C=C(/c1nccc(N2CCCC(C(N)=S)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H20F3N7S/c1-23-9-13(27-8-6-24-14(11-27)18(19,20)21)17-25-5-4-15(26-17)28-7-2-3-12(10-28)16(22)29/h4-6,9,11-12H,1-3,7-8,10H2,(H2,22,29)/b13-9-
InChIKeyIJCZOPRJABVVRR-LCYFTJDESA-N
MW423.47 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide

1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide (PubChem CID 139359030) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide
PubChem CID139359030
Molecular FormulaC18H20F3N7S
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide
SMILESC=N/C=C(/c1nccc(N2CCCC(C(N)=S)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H20F3N7S/c1-23-9-13(27-8-6-24-14(11-27)18(19,20)21)17-25-5-4-15(26-17)28-7-2-3-12(10-28)16(22)29/h4-6,9,11-12H,1-3,7-8,10H2,(H2,22,29)/b13-9-
InChIKeyIJCZOPRJABVVRR-LCYFTJDESA-N
XLogP2.77
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide?
The IUPAC name of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide (CID 139359030) is 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide.
What is the SMILES notation for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide?
The canonical SMILES for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide is C=N/C=C(/c1nccc(N2CCCC(C(N)=S)C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide?
The InChIKey is IJCZOPRJABVVRR-LCYFTJDESA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-23-9-13(27-8-6-24-14(11-27)18(19,20)21)17-25-5-4-15(26-17)28-7-2-3-12(10-28)16(22)29/h4-6,9,11-12H,1-3,7-8,10H2,(H2,22,29)/b13-9-.
What are the key properties of 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide?
1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide has a molecular weight of 423.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carbothioamide is sourced from PubChem (CID 139359030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).