N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C20H33IN4OS — CID 109488338

IUPACN-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N\C)N2CCSC(C)(C)C2)c1.I
InChIInChI=1S/C20H32N4OS.HI/c1-6-15(2)23-18(25)17-9-7-8-16(12-17)13-22-19(21-5)24-10-11-26-20(3,4)14-24;/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,21,22)(H,23,25);1H
InChIKeyXCNWVIDAWJUYPB-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.74
Rot. Bonds5

About N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109488338) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109488338
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N\C)N2CCSC(C)(C)C2)c1.I
InChIInChI=1S/C20H32N4OS.HI/c1-6-15(2)23-18(25)17-9-7-8-16(12-17)13-22-19(21-5)24-10-11-26-20(3,4)14-24;/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,21,22)(H,23,25);1H
InChIKeyXCNWVIDAWJUYPB-UHFFFAOYSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.74
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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Related Compounds

N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
ethyl 4-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162871
N-butan-2-yl-3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111144045
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
methyl 1-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252465
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109488006
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 109488007
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109487581

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109488338) is N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N\C)N2CCSC(C)(C)C2)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is XCNWVIDAWJUYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-6-15(2)23-18(25)17-9-7-8-16(12-17)13-22-19(21-5)24-10-11-26-20(3,4)14-24;/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109488338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).