N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen

C11H25N3OS — CID 171646626

IUPACN-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen
SMILESCC.CC(C)(C)C(NC(=O)CS)C1(C)N=N1.[H][H]
InChIInChI=1S/C9H17N3OS.C2H6.H2/c1-8(2,3)7(9(4)11-12-9)10-6(13)5-14;1-2;/h7,14H,5H2,1-4H3,(H,10,13);1-2H3;1H
InChIKeyMZLHNVHIIOUKMJ-UHFFFAOYSA-N
MW247.41 g/mol
LogP2.90
Rot. Bonds3

About N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen

N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen (PubChem CID 171646626) has the molecular formula C11H25N3OS and a molecular weight of 247.41 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen
PubChem CID171646626
Molecular FormulaC11H25N3OS
Molecular Weight247.41 g/mol
Exact Mass247.17
IUPAC NameN-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen
SMILESCC.CC(C)(C)C(NC(=O)CS)C1(C)N=N1.[H][H]
InChIInChI=1S/C9H17N3OS.C2H6.H2/c1-8(2,3)7(9(4)11-12-9)10-6(13)5-14;1-2;/h7,14H,5H2,1-4H3,(H,10,13);1-2H3;1H
InChIKeyMZLHNVHIIOUKMJ-UHFFFAOYSA-N
XLogP2.90
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen?
The IUPAC name of N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen (CID 171646626) is N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen?
The canonical SMILES for N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen is CC.CC(C)(C)C(NC(=O)CS)C1(C)N=N1.[H][H].
What is the InChIKey of N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen?
The InChIKey is MZLHNVHIIOUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS.C2H6.H2/c1-8(2,3)7(9(4)11-12-9)10-6(13)5-14;1-2;/h7,14H,5H2,1-4H3,(H,10,13);1-2H3;1H.
What are the key properties of N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen?
N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen has a molecular weight of 247.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-(3-methyldiazirin-3-yl)propyl]-2-sulfanylacetamide;ethane;molecular hydrogen is sourced from PubChem (CID 171646626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).