3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

C15H21N5OS — CID 126557856

IUPAC3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCNC(C)C1
InChIInChI=1S/C15H21N5OS/c1-10-7-13-14(17-8-10)12(3-6-21-13)18-19-15(22)20-5-4-16-11(2)9-20/h7-8,11,16H,3-6,9H2,1-2H3,(H,19,22)/b18-12-
InChIKeyOTWVHSLDPGXKCR-PDGQHHTCSA-N
MW319.43 g/mol
LogP1.04
Rot. Bonds1

About 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126557856) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126557856
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCNC(C)C1
InChIInChI=1S/C15H21N5OS/c1-10-7-13-14(17-8-10)12(3-6-21-13)18-19-15(22)20-5-4-16-11(2)9-20/h7-8,11,16H,3-6,9H2,1-2H3,(H,19,22)/b18-12-
InChIKeyOTWVHSLDPGXKCR-PDGQHHTCSA-N
XLogP1.04
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.04
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 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126557856) is 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is Cc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCNC(C)C1.
What is the InChIKey of 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is OTWVHSLDPGXKCR-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-7-13-14(17-8-10)12(3-6-21-13)18-19-15(22)20-5-4-16-11(2)9-20/h7-8,11,16H,3-6,9H2,1-2H3,(H,19,22)/b18-12-.
What are the key properties of 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?
3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 319.43 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126557856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).