2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

C19H32IN7OS — CID 109485877

IUPAC2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCC(=O)N2CCN(c3ncccn3)CC2)CCS1.I
InChIInChI=1S/C19H31N7OS.HI/c1-3-16-15-26(13-14-28-16)18(20-2)23-8-5-17(27)24-9-11-25(12-10-24)19-21-6-4-7-22-19;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,20,23);1H
InChIKeyKWGTWBONLNKFEP-UHFFFAOYSA-N
MW533.48 g/mol
LogP1.54
Rot. Bonds5

About 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485877) has the molecular formula C19H32IN7OS and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485877
Molecular FormulaC19H32IN7OS
Molecular Weight533.48 g/mol
Exact Mass533.14
IUPAC Name2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCC(=O)N2CCN(c3ncccn3)CC2)CCS1.I
InChIInChI=1S/C19H31N7OS.HI/c1-3-16-15-26(13-14-28-16)18(20-2)23-8-5-17(27)24-9-11-25(12-10-24)19-21-6-4-7-22-19;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,20,23);1H
InChIKeyKWGTWBONLNKFEP-UHFFFAOYSA-N
XLogP1.54
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947161
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-butan-2-yl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484859
2-ethyl-N'-methyl-N-(2-pyrazol-1-ylethyl)thiomorpholine-4-carboximidamide
CID 109485606
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485877) is 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCCC(=O)N2CCN(c3ncccn3)CC2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KWGTWBONLNKFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7OS.HI/c1-3-16-15-26(13-14-28-16)18(20-2)23-8-5-17(27)24-9-11-25(12-10-24)19-21-6-4-7-22-19;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,20,23);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 533.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).