N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide

C19H30N4OS — CID 109487581

IUPACN-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C19H30N4OS/c1-14(2)17(24)22-16-8-6-15(7-9-16)12-21-18(20-5)23-10-11-25-19(3,4)13-23/h6-9,14H,10-13H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyPADJMSVWBWATLU-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.18
Rot. Bonds4

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

N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 109487581) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID109487581
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC NameN-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C19H30N4OS/c1-14(2)17(24)22-16-8-6-15(7-9-16)12-21-18(20-5)23-10-11-25-19(3,4)13-23/h6-9,14H,10-13H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyPADJMSVWBWATLU-UHFFFAOYSA-N
XLogP3.18
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.18
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

N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814
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
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109488564
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
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-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide (CID 109487581) is N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide is C/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is PADJMSVWBWATLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-14(2)17(24)22-16-8-6-15(7-9-16)12-21-18(20-5)23-10-11-25-19(3,4)13-23/h6-9,14H,10-13H2,1-5H3,(H,20,21)(H,22,24).
What are the key properties of N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 362.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 109487581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).