N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide

C15H19F3N6S — CID 137033740

IUPACN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
SMILESFC(F)(F)CN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H19F3N6S/c16-15(17,18)10-23-6-8-24(9-7-23)14(25)22-21-12-3-5-19-11-2-1-4-20-13(11)12/h1-2,4,19H,3,5-10H2,(H,22,25)/b21-12-
InChIKeyHTTBLZALCUGZGN-MTJSOVHGSA-N
MW372.42 g/mol
LogP1.66
Rot. Bonds2

About N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide

N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide (PubChem CID 137033740) has the molecular formula C15H19F3N6S and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
PubChem CID137033740
Molecular FormulaC15H19F3N6S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
SMILESFC(F)(F)CN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H19F3N6S/c16-15(17,18)10-23-6-8-24(9-7-23)14(25)22-21-12-3-5-19-11-2-1-4-20-13(11)12/h1-2,4,19H,3,5-10H2,(H,22,25)/b21-12-
InChIKeyHTTBLZALCUGZGN-MTJSOVHGSA-N
XLogP1.66
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.66
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)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide (CID 137033740) is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide is FC(F)(F)CN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The InChIKey is HTTBLZALCUGZGN-MTJSOVHGSA-N. The full InChI is InChI=1S/C15H19F3N6S/c16-15(17,18)10-23-6-8-24(9-7-23)14(25)22-21-12-3-5-19-11-2-1-4-20-13(11)12/h1-2,4,19H,3,5-10H2,(H,22,25)/b21-12-.
What are the key properties of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide has a molecular weight of 372.42 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 137033740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).