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

C15H20N6OS — CID 137033746

IUPAC4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H20N6OS/c1-11(22)20-7-9-21(10-8-20)15(23)19-18-13-4-6-16-12-3-2-5-17-14(12)13/h2-3,5,16H,4,6-10H2,1H3,(H,19,23)/b18-13-
InChIKeyWKWGLTWGEAVOKX-AQTBWJFISA-N
MW332.43 g/mol
LogP0.64
Rot. Bonds1

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

4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide (PubChem CID 137033746) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
PubChem CID137033746
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H20N6OS/c1-11(22)20-7-9-21(10-8-20)15(23)19-18-13-4-6-16-12-3-2-5-17-14(12)13/h2-3,5,16H,4,6-10H2,1H3,(H,19,23)/b18-13-
InChIKeyWKWGLTWGEAVOKX-AQTBWJFISA-N
XLogP0.64
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.64
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 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide (CID 137033746) is 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1.
What is the InChIKey of 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
The InChIKey is WKWGLTWGEAVOKX-AQTBWJFISA-N. The full InChI is InChI=1S/C15H20N6OS/c1-11(22)20-7-9-21(10-8-20)15(23)19-18-13-4-6-16-12-3-2-5-17-14(12)13/h2-3,5,16H,4,6-10H2,1H3,(H,19,23)/b18-13-.
What are the key properties of 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide?
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide has a molecular weight of 332.43 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 137033746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).