2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H31IN4OS — CID 110046844

IUPAC2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1.I
InChIInChI=1S/C15H30N4OS.HI/c1-6-12(2)18-14(16-10-13(20)19(4)5)17-11-15(3)8-7-9-21-15;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBSRAJIAZVVUGPP-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.31
Rot. Bonds6

About 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046844) has the molecular formula C15H31IN4OS and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110046844
Molecular FormulaC15H31IN4OS
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1.I
InChIInChI=1S/C15H30N4OS.HI/c1-6-12(2)18-14(16-10-13(20)19(4)5)17-11-15(3)8-7-9-21-15;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBSRAJIAZVVUGPP-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}

Analyze 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

N,N-dimethyl-2-[[[(2-methylthiolan-2-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046837
2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046829
N,N-dimethyl-3-[(2-methylthiolan-2-yl)methylamino]butanamide
CID 115728225
2-[[(butan-2-ylamino)-(2-ethylbutylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545282
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
2-[[(butan-2-ylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491785
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492073
2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545230
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046844) is 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BSRAJIAZVVUGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4OS.HI/c1-6-12(2)18-14(16-10-13(20)19(4)5)17-11-15(3)8-7-9-21-15;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 442.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).