N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H26IN3S — CID 109489910

IUPACN',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H25N3S.HI/c1-13-5-7-14(8-6-13)11-18-15(17-4)19-9-10-20-16(2,3)12-19;/h5-8H,9-12H2,1-4H3,(H,17,18);1H
InChIKeyBDWPJGNJPCBBFQ-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.52
Rot. Bonds2

About N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489910) has the molecular formula C16H26IN3S and a molecular weight of 419.38 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489910
Molecular FormulaC16H26IN3S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC NameN',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H25N3S.HI/c1-13-5-7-14(8-6-13)11-18-15(17-4)19-9-10-20-16(2,3)12-19;/h5-8H,9-12H2,1-4H3,(H,17,18);1H
InChIKeyBDWPJGNJPCBBFQ-UHFFFAOYSA-N
XLogP3.52
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-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
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489719
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
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-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 N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489910) is N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(C)cc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is BDWPJGNJPCBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.HI/c1-13-5-7-14(8-6-13)11-18-15(17-4)19-9-10-20-16(2,3)12-19;/h5-8H,9-12H2,1-4H3,(H,17,18);1H.
What are the key properties of N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 419.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).