N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

C17H28N4O2S2 — CID 109488271

IUPACN',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(=O)(=O)NC)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H28N4O2S2/c1-17(2)13-21(9-10-24-17)16(18-3)20-11-14-5-7-15(8-6-14)12-25(22,23)19-4/h5-8,19H,9-13H2,1-4H3,(H,18,20)
InChIKeyCZZGETAUKBFUEA-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.64
Rot. Bonds5

About N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109488271) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109488271
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC NameN',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(=O)(=O)NC)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H28N4O2S2/c1-17(2)13-21(9-10-24-17)16(18-3)20-11-14-5-7-15(8-6-14)12-25(22,23)19-4/h5-8,19H,9-13H2,1-4H3,(H,18,20)
InChIKeyCZZGETAUKBFUEA-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
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
2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109488564
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489719
N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814
N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487568

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 109488271) is N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is C/N=C(\NCc1ccc(CS(=O)(=O)NC)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is CZZGETAUKBFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-17(2)13-21(9-10-24-17)16(18-3)20-11-14-5-7-15(8-6-14)12-25(22,23)19-4/h5-8,19H,9-13H2,1-4H3,(H,18,20).
What are the key properties of N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 384.57 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).