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

C14H18FN5OS — CID 126555678

IUPACN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C14H18FN5OS/c1-19-5-7-20(8-6-19)14(22)18-17-11-3-9-21-13-10(15)2-4-16-12(11)13/h2,4H,3,5-9H2,1H3,(H,18,22)/b17-11-
InChIKeyPPFQRKLZASXFJG-BOPFTXTBSA-N
MW323.40 g/mol
LogP0.83
Rot. Bonds1

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

N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide (PubChem CID 126555678) has the molecular formula C14H18FN5OS and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide
PubChem CID126555678
Molecular FormulaC14H18FN5OS
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2/CCOc3c(F)ccnc32)CC1
InChIInChI=1S/C14H18FN5OS/c1-19-5-7-20(8-6-19)14(22)18-17-11-3-9-21-13-10(15)2-4-16-12(11)13/h2,4H,3,5-9H2,1H3,(H,18,22)/b17-11-
InChIKeyPPFQRKLZASXFJG-BOPFTXTBSA-N
XLogP0.83
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.83
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-methylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide (CID 126555678) is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide is CN1CCN(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-methylpiperazine-1-carbothioamide?
The InChIKey is PPFQRKLZASXFJG-BOPFTXTBSA-N. The full InChI is InChI=1S/C14H18FN5OS/c1-19-5-7-20(8-6-19)14(22)18-17-11-3-9-21-13-10(15)2-4-16-12(11)13/h2,4H,3,5-9H2,1H3,(H,18,22)/b17-11-.
What are the key properties of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide?
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylpiperazine-1-carbothioamide has a molecular weight of 323.40 g/mol, XLogP of 0.83, 1 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-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 126555678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).