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

C20H23FN6S — CID 137086863

IUPACN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)N/N=C3/CCNc4cc(F)cnc43)CC2)c1
InChIInChI=1S/C20H23FN6S/c1-14-3-2-4-16(11-14)26-7-9-27(10-8-26)20(28)25-24-17-5-6-22-18-12-15(21)13-23-19(17)18/h2-4,11-13,22H,5-10H2,1H3,(H,25,28)/b24-17-
InChIKeyHQYJSZOQTZXGTQ-ULJHMMPZSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds2

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

N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 137086863) has the molecular formula C20H23FN6S and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID137086863
Molecular FormulaC20H23FN6S
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)N/N=C3/CCNc4cc(F)cnc43)CC2)c1
InChIInChI=1S/C20H23FN6S/c1-14-3-2-4-16(11-14)26-7-9-27(10-8-26)20(28)25-24-17-5-6-22-18-12-15(21)13-23-19(17)18/h2-4,11-13,22H,5-10H2,1H3,(H,25,28)/b24-17-
InChIKeyHQYJSZOQTZXGTQ-ULJHMMPZSA-N
XLogP2.75
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
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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Related Compounds

N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 137086869
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 137033739
4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555891
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
CID 145255824
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 126555815
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
4-(3-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide;N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide
CID 172923422
N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 126556350
N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 126557876
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide (CID 137086863) is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)N/N=C3/CCNc4cc(F)cnc43)CC2)c1.
What is the InChIKey of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is HQYJSZOQTZXGTQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H23FN6S/c1-14-3-2-4-16(11-14)26-7-9-27(10-8-26)20(28)25-24-17-5-6-22-18-12-15(21)13-23-19(17)18/h2-4,11-13,22H,5-10H2,1H3,(H,25,28)/b24-17-.
What are the key properties of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide?
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 398.51 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 137086863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).