4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

C15H20FN5OS — CID 126555681

IUPAC4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H20FN5OS/c1-2-20-6-8-21(9-7-20)15(23)19-18-12-4-10-22-14-11(16)3-5-17-13(12)14/h3,5H,2,4,6-10H2,1H3,(H,19,23)/b18-12-
InChIKeyNSMAJHXGSAKMOF-PDGQHHTCSA-N
MW337.42 g/mol
LogP1.22
Rot. Bonds2

About 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555681) has the molecular formula C15H20FN5OS and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555681
Molecular FormulaC15H20FN5OS
Molecular Weight337.42 g/mol
Exact Mass337.14
IUPAC Name4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H20FN5OS/c1-2-20-6-8-21(9-7-20)15(23)19-18-12-4-10-22-14-11(16)3-5-17-13(12)14/h3,5H,2,4,6-10H2,1H3,(H,19,23)/b18-12-
InChIKeyNSMAJHXGSAKMOF-PDGQHHTCSA-N
XLogP1.22
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555681) is 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is CCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1.
What is the InChIKey of 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is NSMAJHXGSAKMOF-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H20FN5OS/c1-2-20-6-8-21(9-7-20)15(23)19-18-12-4-10-22-14-11(16)3-5-17-13(12)14/h3,5H,2,4,6-10H2,1H3,(H,19,23)/b18-12-.
What are the key properties of 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 337.42 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).