N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

C16H31IN4OS — CID 109484595

IUPACN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1.I
InChIInChI=1S/C16H30N4OS.HI/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyLKJHRBSJYNXILL-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.46
Rot. Bonds5

About N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109484595) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
PubChem CID109484595
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC NameN-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1.I
InChIInChI=1S/C16H30N4OS.HI/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyLKJHRBSJYNXILL-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (CID 109484595) is N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is CCC1CN(/C(=N/C)NCCC(=O)NC2CCCC2)CCS1.I.
What is the InChIKey of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is LKJHRBSJYNXILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-3-14-12-20(10-11-22-14)16(17-2)18-9-8-15(21)19-13-6-4-5-7-13;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109484595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).