4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

C15H19FN6S — CID 137086864

IUPAC4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESC=CN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C15H19FN6S/c1-2-21-5-7-22(8-6-21)15(23)20-19-12-3-4-17-13-9-11(16)10-18-14(12)13/h2,9-10,17H,1,3-8H2,(H,20,23)/b19-12-
InChIKeyDWIYDASRXAURRG-UNOMPAQXSA-N
MW334.42 g/mol
LogP1.38
Rot. Bonds2

About 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 137086864) has the molecular formula C15H19FN6S and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID137086864
Molecular FormulaC15H19FN6S
Molecular Weight334.42 g/mol
Exact Mass334.14
IUPAC Name4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESC=CN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C15H19FN6S/c1-2-21-5-7-22(8-6-21)15(23)20-19-12-3-4-17-13-9-11(16)10-18-14(12)13/h2,9-10,17H,1,3-8H2,(H,20,23)/b19-12-
InChIKeyDWIYDASRXAURRG-UNOMPAQXSA-N
XLogP1.38
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 137086864) is 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is C=CN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1.
What is the InChIKey of 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is DWIYDASRXAURRG-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H19FN6S/c1-2-21-5-7-22(8-6-21)15(23)20-19-12-3-4-17-13-9-11(16)10-18-14(12)13/h2,9-10,17H,1,3-8H2,(H,20,23)/b19-12-.
What are the key properties of 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 334.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 137086864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).