N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide

C18H29N3O3S — CID 109487913

IUPACN',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29N3O3S/c1-18(2)12-21(7-8-25-18)17(19-3)20-11-13-9-15(23-5)16(24-6)10-14(13)22-4/h9-10H,7-8,11-12H2,1-6H3,(H,19,20)
InChIKeyIEEWCLOMAXENJR-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.62
Rot. Bonds5

About N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 109487913) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID109487913
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29N3O3S/c1-18(2)12-21(7-8-25-18)17(19-3)20-11-13-9-15(23-5)16(24-6)10-14(13)22-4/h9-10H,7-8,11-12H2,1-6H3,(H,19,20)
InChIKeyIEEWCLOMAXENJR-UHFFFAOYSA-N
XLogP2.62
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489541
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',4-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111209994
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487472
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109488564
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109488997
N',2,2-trimethyl-N-[(2-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489888

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 109487913) is N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is IEEWCLOMAXENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-18(2)12-21(7-8-25-18)17(19-3)20-11-13-9-15(23-5)16(24-6)10-14(13)22-4/h9-10H,7-8,11-12H2,1-6H3,(H,19,20).
What are the key properties of N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 367.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).