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

C14H11FN4OS — CID 126555685

IUPACN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide
SMILESFc1ccnc2c1OCC/C2=N/NC(=S)c1ccncc1
InChIInChI=1S/C14H11FN4OS/c15-10-3-7-17-12-11(4-8-20-13(10)12)18-19-14(21)9-1-5-16-6-2-9/h1-3,5-7H,4,8H2,(H,19,21)/b18-11-
InChIKeyCQHCRXVGJQXQPA-WQRHYEAKSA-N
MW302.33 g/mol
LogP2.07
Rot. Bonds2

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

N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide (PubChem CID 126555685) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide
PubChem CID126555685
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide
SMILESFc1ccnc2c1OCC/C2=N/NC(=S)c1ccncc1
InChIInChI=1S/C14H11FN4OS/c15-10-3-7-17-12-11(4-8-20-13(10)12)18-19-14(21)9-1-5-16-6-2-9/h1-3,5-7H,4,8H2,(H,19,21)/b18-11-
InChIKeyCQHCRXVGJQXQPA-WQRHYEAKSA-N
XLogP2.07
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.07
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]pyridine-4-carbothioamide?
The IUPAC name of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide (CID 126555685) is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide?
The canonical SMILES for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide is Fc1ccnc2c1OCC/C2=N/NC(=S)c1ccncc1.
What is the InChIKey of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide?
The InChIKey is CQHCRXVGJQXQPA-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-10-3-7-17-12-11(4-8-20-13(10)12)18-19-14(21)9-1-5-16-6-2-9/h1-3,5-7H,4,8H2,(H,19,21)/b18-11-.
What are the key properties of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide?
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]pyridine-4-carbothioamide has a molecular weight of 302.33 g/mol, XLogP of 2.07, 2 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]pyridine-4-carbothioamide is sourced from PubChem (CID 126555685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).