3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C19H30N4OS — CID 109489133

IUPAC3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C19H30N4OS/c1-19(2)14-23(11-12-25-19)18(20-3)21-10-9-15-7-6-8-16(13-15)17(24)22(4)5/h6-8,13H,9-12,14H2,1-5H3,(H,20,21)
InChIKeyRNEOBDROBDNUQK-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.33
Rot. Bonds4

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

3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 109489133) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID109489133
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C19H30N4OS/c1-19(2)14-23(11-12-25-19)18(20-3)21-10-9-15-7-6-8-16(13-15)17(24)22(4)5/h6-8,13H,9-12,14H2,1-5H3,(H,20,21)
InChIKeyRNEOBDROBDNUQK-UHFFFAOYSA-N
XLogP2.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N,N-dimethyl-3-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109453275
N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487724
2-[[(2,2-dimethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043787
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109414995
3-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109451109
N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109488338
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 109489133) is 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCSC(C)(C)C1.
What is the InChIKey of 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is RNEOBDROBDNUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-19(2)14-23(11-12-25-19)18(20-3)21-10-9-15-7-6-8-16(13-15)17(24)22(4)5/h6-8,13H,9-12,14H2,1-5H3,(H,20,21).
What are the key properties of 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 362.54 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 109489133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).