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

C16H24N4OS — CID 109487783

IUPAC3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H24N4OS/c1-16(2)11-20(7-8-22-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyQJBPCRMNECHFLJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.69
Rot. Bonds3

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

3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 109487783) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID109487783
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H24N4OS/c1-16(2)11-20(7-8-22-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyQJBPCRMNECHFLJ-UHFFFAOYSA-N
XLogP1.69
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.69
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'}

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Related Compounds

3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109488338
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
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-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109488006
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109487581
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 109487783) is 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(N)=O)c1)N1CCSC(C)(C)C1.
What is the InChIKey of 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is QJBPCRMNECHFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-16(2)11-20(7-8-22-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 320.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 109487783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).