4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

C15H22N6S — CID 126555626

IUPAC4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1
InChIInChI=1S/C15H22N6S/c1-19-8-10-21(11-9-19)15(22)18-17-12-5-7-20(2)13-4-3-6-16-14(12)13/h3-4,6H,5,7-11H2,1-2H3,(H,18,22)/b17-12-
InChIKeyLBZZQIKGKFAZME-ATVHPVEESA-N
MW318.45 g/mol
LogP0.75
Rot. Bonds1

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

4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555626) has the molecular formula C15H22N6S and a molecular weight of 318.45 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555626
Molecular FormulaC15H22N6S
Molecular Weight318.45 g/mol
Exact Mass318.16
IUPAC Name4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1
InChIInChI=1S/C15H22N6S/c1-19-8-10-21(11-9-19)15(22)18-17-12-5-7-20(2)13-4-3-6-16-14(12)13/h3-4,6H,5,7-11H2,1-2H3,(H,18,22)/b17-12-
InChIKeyLBZZQIKGKFAZME-ATVHPVEESA-N
XLogP0.75
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
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-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555626) is 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is CN1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1.
What is the InChIKey of 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is LBZZQIKGKFAZME-ATVHPVEESA-N. The full InChI is InChI=1S/C15H22N6S/c1-19-8-10-21(11-9-19)15(22)18-17-12-5-7-20(2)13-4-3-6-16-14(12)13/h3-4,6H,5,7-11H2,1-2H3,(H,18,22)/b17-12-.
What are the key properties of 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 318.45 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).