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

C19H22FN7S — CID 137086858

IUPAC4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
SMILESNc1ccc(N2CCN(C(=S)N/N=C3/CCNc4cccnc43)CC2)c(F)c1
InChIInChI=1S/C19H22FN7S/c20-14-12-13(21)3-4-17(14)26-8-10-27(11-9-26)19(28)25-24-16-5-7-22-15-2-1-6-23-18(15)16/h1-4,6,12,22H,5,7-11,21H2,(H,25,28)/b24-16-
InChIKeyRYYQBNSZXRNENA-JLPGSUDCSA-N
MW399.50 g/mol
LogP2.02
Rot. Bonds2

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

4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide (PubChem CID 137086858) has the molecular formula C19H22FN7S and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
PubChem CID137086858
Molecular FormulaC19H22FN7S
Molecular Weight399.50 g/mol
Exact Mass399.16
IUPAC Name4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
SMILESNc1ccc(N2CCN(C(=S)N/N=C3/CCNc4cccnc43)CC2)c(F)c1
InChIInChI=1S/C19H22FN7S/c20-14-12-13(21)3-4-17(14)26-8-10-27(11-9-26)19(28)25-24-16-5-7-22-15-2-1-6-23-18(15)16/h1-4,6,12,22H,5,7-11,21H2,(H,25,28)/b24-16-
InChIKeyRYYQBNSZXRNENA-JLPGSUDCSA-N
XLogP2.02
TPSA81.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide (CID 137086858) is 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide is Nc1ccc(N2CCN(C(=S)N/N=C3/CCNc4cccnc43)CC2)c(F)c1.
What is the InChIKey of 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The InChIKey is RYYQBNSZXRNENA-JLPGSUDCSA-N. The full InChI is InChI=1S/C19H22FN7S/c20-14-12-13(21)3-4-17(14)26-8-10-27(11-9-26)19(28)25-24-16-5-7-22-15-2-1-6-23-18(15)16/h1-4,6,12,22H,5,7-11,21H2,(H,25,28)/b24-16-.
What are the key properties of 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide has a molecular weight of 399.50 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorophenyl)-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 137086858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).