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

C15H21FN6S — CID 137086861

IUPAC4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C15H21FN6S/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/h9-10,17H,2-8H2,1H3,(H,20,23)/b19-12-
InChIKeyLSDYUGCJYFEPHB-UNOMPAQXSA-N
MW336.44 g/mol
LogP1.25
Rot. Bonds2

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

4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 137086861) has the molecular formula C15H21FN6S and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID137086861
Molecular FormulaC15H21FN6S
Molecular Weight336.44 g/mol
Exact Mass336.15
IUPAC Name4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C15H21FN6S/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/h9-10,17H,2-8H2,1H3,(H,20,23)/b19-12-
InChIKeyLSDYUGCJYFEPHB-UNOMPAQXSA-N
XLogP1.25
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.25
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-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 137086861) is 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is CCN1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1.
What is the InChIKey of 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is LSDYUGCJYFEPHB-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H21FN6S/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/h9-10,17H,2-8H2,1H3,(H,20,23)/b19-12-.
What are the key properties of 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 336.44 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 137086861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).