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

C15H19F2N5OS — CID 126555810

IUPACN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H19F2N5OS/c16-3-5-21-6-8-22(9-7-21)15(24)20-19-12-2-10-23-14-11(17)1-4-18-13(12)14/h1,4H,2-3,5-10H2,(H,20,24)/b19-12-
InChIKeyVSYVRDLYTGDMJR-UNOMPAQXSA-N
MW355.41 g/mol
LogP1.17
Rot. Bonds3

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

N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (PubChem CID 126555810) has the molecular formula C15H19F2N5OS and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
PubChem CID126555810
Molecular FormulaC15H19F2N5OS
Molecular Weight355.41 g/mol
Exact Mass355.13
IUPAC NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C15H19F2N5OS/c16-3-5-21-6-8-22(9-7-21)15(24)20-19-12-2-10-23-14-11(17)1-4-18-13(12)14/h1,4H,2-3,5-10H2,(H,20,24)/b19-12-
InChIKeyVSYVRDLYTGDMJR-UNOMPAQXSA-N
XLogP1.17
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.17
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 N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (CID 126555810) is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is FCCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1.
What is the InChIKey of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The InChIKey is VSYVRDLYTGDMJR-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H19F2N5OS/c16-3-5-21-6-8-22(9-7-21)15(24)20-19-12-2-10-23-14-11(17)1-4-18-13(12)14/h1,4H,2-3,5-10H2,(H,20,24)/b19-12-.
What are the key properties of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide has a molecular weight of 355.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 126555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).