4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

C20H24FN7S — CID 126555908

IUPAC4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21
InChIInChI=1S/C20H24FN7S/c1-26-8-6-16(19-18(26)3-2-7-23-19)24-25-20(29)28-11-9-27(10-12-28)17-5-4-14(22)13-15(17)21/h2-5,7,13H,6,8-12,22H2,1H3,(H,25,29)/b24-16-
InChIKeyUPZJDEUBYOQYDK-JLPGSUDCSA-N
MW413.53 g/mol
LogP2.04
Rot. Bonds2

About 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555908) has the molecular formula C20H24FN7S and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555908
Molecular FormulaC20H24FN7S
Molecular Weight413.53 g/mol
Exact Mass413.18
IUPAC Name4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21
InChIInChI=1S/C20H24FN7S/c1-26-8-6-16(19-18(26)3-2-7-23-19)24-25-20(29)28-11-9-27(10-12-28)17-5-4-14(22)13-15(17)21/h2-5,7,13H,6,8-12,22H2,1H3,(H,25,29)/b24-16-
InChIKeyUPZJDEUBYOQYDK-JLPGSUDCSA-N
XLogP2.04
TPSA73.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555908) is 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is CN1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21.
What is the InChIKey of 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is UPZJDEUBYOQYDK-JLPGSUDCSA-N. The full InChI is InChI=1S/C20H24FN7S/c1-26-8-6-16(19-18(26)3-2-7-23-19)24-25-20(29)28-11-9-27(10-12-28)17-5-4-14(22)13-15(17)21/h2-5,7,13H,6,8-12,22H2,1H3,(H,25,29)/b24-16-.
What are the key properties of 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 413.53 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorophenyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).