N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H20ClF3N6S — CID 137033666

IUPACN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)N/N=C3/CCNc4c(Cl)ccnc43)CC2)c1
InChIInChI=1S/C20H20ClF3N6S/c21-15-4-6-26-18-16(5-7-25-17(15)18)27-28-19(31)30-10-8-29(9-11-30)14-3-1-2-13(12-14)20(22,23)24/h1-4,6,12,25H,5,7-11H2,(H,28,31)/b27-16-
InChIKeyNITNCDHCCFEVDA-YUMHPJSZSA-N
MW468.94 g/mol
LogP3.97
Rot. Bonds2

About N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 137033666) has the molecular formula C20H20ClF3N6S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID137033666
Molecular FormulaC20H20ClF3N6S
Molecular Weight468.94 g/mol
Exact Mass468.11
IUPAC NameN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)N/N=C3/CCNc4c(Cl)ccnc43)CC2)c1
InChIInChI=1S/C20H20ClF3N6S/c21-15-4-6-26-18-16(5-7-25-17(15)18)27-28-19(31)30-10-8-29(9-11-30)14-3-1-2-13(12-14)20(22,23)24/h1-4,6,12,25H,5,7-11H2,(H,28,31)/b27-16-
InChIKeyNITNCDHCCFEVDA-YUMHPJSZSA-N
XLogP3.97
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.97
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 N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 137033666) is N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)N/N=C3/CCNc4c(Cl)ccnc43)CC2)c1.
What is the InChIKey of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is NITNCDHCCFEVDA-YUMHPJSZSA-N. The full InChI is InChI=1S/C20H20ClF3N6S/c21-15-4-6-26-18-16(5-7-25-17(15)18)27-28-19(31)30-10-8-29(9-11-30)14-3-1-2-13(12-14)20(22,23)24/h1-4,6,12,25H,5,7-11H2,(H,28,31)/b27-16-.
What are the key properties of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 468.94 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 137033666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).