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

C15H18FN5O2S — CID 126555809

IUPAC4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H18FN5O2S/c1-10(22)20-5-7-21(8-6-20)15(24)19-18-12-3-9-23-14-11(16)2-4-17-13(12)14/h2,4H,3,5-9H2,1H3,(H,19,24)/b18-12-
InChIKeyZTVURFXZPYALRE-PDGQHHTCSA-N
MW351.41 g/mol
LogP0.75
Rot. Bonds1

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

4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555809) has the molecular formula C15H18FN5O2S and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555809
Molecular FormulaC15H18FN5O2S
Molecular Weight351.41 g/mol
Exact Mass351.12
IUPAC Name4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H18FN5O2S/c1-10(22)20-5-7-21(8-6-20)15(24)19-18-12-3-9-23-14-11(16)2-4-17-13(12)14/h2,4H,3,5-9H2,1H3,(H,19,24)/b18-12-
InChIKeyZTVURFXZPYALRE-PDGQHHTCSA-N
XLogP0.75
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.75
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'}

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

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Related Compounds

CID 126555527
CID 126555527
CID 126555537
CID 126555537
CID 126555678
CID 126555678
CID 126555679
CID 126555679
CID 126555680
CID 126555680
CID 126555681
CID 126555681
CID 126555685
CID 126555685
CID 126555807
CID 126555807
CID 126555808
CID 126555808
CID 126555810
CID 126555810
CID 126555811
CID 126555811
CID 126555812
CID 126555812

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555809) is 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1.
What is the InChIKey of 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is ZTVURFXZPYALRE-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H18FN5O2S/c1-10(22)20-5-7-21(8-6-20)15(24)19-18-12-3-9-23-14-11(16)2-4-17-13(12)14/h2,4H,3,5-9H2,1H3,(H,19,24)/b18-12-.
What are the key properties of 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 351.41 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).