N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide

C16H25N3S — CID 111815528

IUPACN'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)Cc1ccccc1
InChIInChI=1S/C16H25N3S/c1-16(2,12-14-6-4-3-5-7-14)13-18-15(17)19-8-10-20-11-9-19/h3-7H,8-13H2,1-2H3,(H2,17,18)
InChIKeyBAPPSGFENUCCEM-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.62
Rot. Bonds4

About N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide

N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide (PubChem CID 111815528) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
PubChem CID111815528
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)Cc1ccccc1
InChIInChI=1S/C16H25N3S/c1-16(2,12-14-6-4-3-5-7-14)13-18-15(17)19-8-10-20-11-9-19/h3-7H,8-13H2,1-2H3,(H2,17,18)
InChIKeyBAPPSGFENUCCEM-UHFFFAOYSA-N
XLogP2.62
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.62
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'}

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Related Compounds

2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
CID 111425055
N'-[2-(2-chlorophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111100273
N'-[2-(dimethylamino)-3-phenylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111029283
2-amino-2-methyl-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 174794603
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082051
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111070123
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120513742
N'-(2-hydroxy-2-phenylpropyl)piperidine-1-carboximidamide
CID 111823571

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide (CID 111815528) is N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide is CC(C)(C/N=C(\N)N1CCSCC1)Cc1ccccc1.
What is the InChIKey of N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The InChIKey is BAPPSGFENUCCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-16(2,12-14-6-4-3-5-7-14)13-18-15(17)19-8-10-20-11-9-19/h3-7H,8-13H2,1-2H3,(H2,17,18).
What are the key properties of N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide?
N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide has a molecular weight of 291.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111815528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).