N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide

C15H31IN4OS — CID 110044556

IUPACN,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCSC(C(C)C)C1.I
InChIInChI=1S/C15H30N4OS.HI/c1-6-7-16-15(17-10-14(20)18(4)5)19-8-9-21-13(11-19)12(2)3;/h12-13H,6-11H2,1-5H3,(H,16,17);1H
InChIKeyHXUHOVUAJOHBJI-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.12
Rot. Bonds5

About N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110044556) has the molecular formula C15H31IN4OS and a molecular weight of 442.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110044556
Molecular FormulaC15H31IN4OS
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC NameN,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCSC(C(C)C)C1.I
InChIInChI=1S/C15H30N4OS.HI/c1-6-7-16-15(17-10-14(20)18(4)5)19-8-9-21-13(11-19)12(2)3;/h12-13H,6-11H2,1-5H3,(H,16,17);1H
InChIKeyHXUHOVUAJOHBJI-UHFFFAOYSA-N
XLogP2.12
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.12
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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Related Compounds

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-propan-2-ylthiomorpholin-4-yl)methylidene]amino]acetamide
CID 110044535
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
2-[[(2-ethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043748
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 109485909
N,N-dimethyl-2-[[[2-(2-methylphenyl)morpholin-4-yl]-(propylamino)methylidene]amino]acetamide
CID 110043665
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044596
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038045

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110044556) is N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCSC(C(C)C)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HXUHOVUAJOHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4OS.HI/c1-6-7-16-15(17-10-14(20)18(4)5)19-8-9-21-13(11-19)12(2)3;/h12-13H,6-11H2,1-5H3,(H,16,17);1H.
What are the key properties of N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 442.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).