[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea

C16H20N6OS — CID 6138228

IUPAC[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
SMILESCC1CCN(c2nc3ccccn3c(=O)c2/C=N\NC(N)=S)CC1
InChIInChI=1S/C16H20N6OS/c1-11-5-8-21(9-6-11)14-12(10-18-20-16(17)24)15(23)22-7-3-2-4-13(22)19-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H3,17,20,24)/b18-10-
InChIKeyQJIWLGONWOSSHG-ZDLGFXPLSA-N
MW344.44 g/mol
LogP1.10
Rot. Bonds3

About [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea

[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea (PubChem CID 6138228) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
PubChem CID6138228
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
SMILESCC1CCN(c2nc3ccccn3c(=O)c2/C=N\NC(N)=S)CC1
InChIInChI=1S/C16H20N6OS/c1-11-5-8-21(9-6-11)14-12(10-18-20-16(17)24)15(23)22-7-3-2-4-13(22)19-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H3,17,20,24)/b18-10-
InChIKeyQJIWLGONWOSSHG-ZDLGFXPLSA-N
XLogP1.10
TPSA88.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522
2-[5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3342185
2-(4-methylpiperidin-1-yl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 43477803
(5E)-3-cyclopentyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805554
3-(2-methoxyethyl)-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3140349
N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
CID 92641097
3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 92846363
1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3809832
5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3336731
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3484874

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea (CID 6138228) is [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea is CC1CCN(c2nc3ccccn3c(=O)c2/C=N\NC(N)=S)CC1.
What is the InChIKey of [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The InChIKey is QJIWLGONWOSSHG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11-5-8-21(9-6-11)14-12(10-18-20-16(17)24)15(23)22-7-3-2-4-13(22)19-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H3,17,20,24)/b18-10-.
What are the key properties of [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea has a molecular weight of 344.44 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 6138228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).