N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H29IN4S — CID 111041798

IUPACN'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)CC(C/N=C(\N)N1CCSCC1)N(C)C.I
InChIInChI=1S/C13H28N4S.HI/c1-11(2)9-12(16(3)4)10-15-13(14)17-5-7-18-8-6-17;/h11-12H,5-10H2,1-4H3,(H2,14,15);1H
InChIKeyMGUTUOKZKYOIJN-UHFFFAOYSA-N
MW400.37 g/mol
LogP1.94
Rot. Bonds5

About N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111041798) has the molecular formula C13H29IN4S and a molecular weight of 400.37 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111041798
Molecular FormulaC13H29IN4S
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC NameN'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)CC(C/N=C(\N)N1CCSCC1)N(C)C.I
InChIInChI=1S/C13H28N4S.HI/c1-11(2)9-12(16(3)4)10-15-13(14)17-5-7-18-8-6-17;/h11-12H,5-10H2,1-4H3,(H2,14,15);1H
InChIKeyMGUTUOKZKYOIJN-UHFFFAOYSA-N
XLogP1.94
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 51.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111041798) is N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide is CC(C)CC(C/N=C(\N)N1CCSCC1)N(C)C.I.
What is the InChIKey of N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is MGUTUOKZKYOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S.HI/c1-11(2)9-12(16(3)4)10-15-13(14)17-5-7-18-8-6-17;/h11-12H,5-10H2,1-4H3,(H2,14,15);1H.
What are the key properties of N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 400.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111041798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).