N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide

C19H21F3N6OS — CID 170856273

IUPACN-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCCCC1)c1cncc(OCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N6OS/c20-19(21,22)14-6-4-5-13(9-14)12-29-16-11-24-10-15(25-16)17(23)26-27-18(30)28-7-2-1-3-8-28/h4-6,9-11H,1-3,7-8,12H2,(H2,23,26)(H,27,30)
InChIKeyIVWJFFQNZSIBDU-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.06
Rot. Bonds5

About N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide

N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide (PubChem CID 170856273) has the molecular formula C19H21F3N6OS and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide
PubChem CID170856273
Molecular FormulaC19H21F3N6OS
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC NameN-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCCCC1)c1cncc(OCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N6OS/c20-19(21,22)14-6-4-5-13(9-14)12-29-16-11-24-10-15(25-16)17(23)26-27-18(30)28-7-2-1-3-8-28/h4-6,9-11H,1-3,7-8,12H2,(H2,23,26)(H,27,30)
InChIKeyIVWJFFQNZSIBDU-UHFFFAOYSA-N
XLogP3.06
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide?
The IUPAC name of N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide (CID 170856273) is N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide is N/C(=N\NC(=S)N1CCCCC1)c1cncc(OCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide?
The InChIKey is IVWJFFQNZSIBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6OS/c20-19(21,22)14-6-4-5-13(9-14)12-29-16-11-24-10-15(25-16)17(23)26-27-18(30)28-7-2-1-3-8-28/h4-6,9-11H,1-3,7-8,12H2,(H2,23,26)(H,27,30).
What are the key properties of N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide?
N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide has a molecular weight of 438.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 170856273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).