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

C16H23FN6S — CID 126555599

IUPAC4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCN(CCF)CC2)c2ncccc21
InChIInChI=1S/C16H23FN6S/c1-21-7-4-13(15-14(21)3-2-6-18-15)19-20-16(24)23-11-9-22(8-5-17)10-12-23/h2-3,6H,4-5,7-12H2,1H3,(H,20,24)/b19-13-
InChIKeyJZSRHIWWUMVAGB-UYRXBGFRSA-N
MW350.47 g/mol
LogP1.09
Rot. Bonds3

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

4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555599) has the molecular formula C16H23FN6S and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555599
Molecular FormulaC16H23FN6S
Molecular Weight350.47 g/mol
Exact Mass350.17
IUPAC Name4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCN(CCF)CC2)c2ncccc21
InChIInChI=1S/C16H23FN6S/c1-21-7-4-13(15-14(21)3-2-6-18-15)19-20-16(24)23-11-9-22(8-5-17)10-12-23/h2-3,6H,4-5,7-12H2,1H3,(H,20,24)/b19-13-
InChIKeyJZSRHIWWUMVAGB-UYRXBGFRSA-N
XLogP1.09
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.09
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'}

Analyze 4-(2-fluoroethyl)-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-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555599) is 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is CN1CC/C(=N/NC(=S)N2CCN(CCF)CC2)c2ncccc21.
What is the InChIKey of 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is JZSRHIWWUMVAGB-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H23FN6S/c1-21-7-4-13(15-14(21)3-2-6-18-15)19-20-16(24)23-11-9-22(8-5-17)10-12-23/h2-3,6H,4-5,7-12H2,1H3,(H,20,24)/b19-13-.
What are the key properties of 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 350.47 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).