N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide

C13H28N4O3S2 — CID 110047660

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O
InChIInChI=1S/C13H28N4O3S2/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyHLGKXYLWMLXLLU-UHFFFAOYSA-N
MW352.53 g/mol
LogP-0.20
Rot. Bonds9

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide (PubChem CID 110047660) has the molecular formula C13H28N4O3S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
PubChem CID110047660
Molecular FormulaC13H28N4O3S2
Molecular Weight352.53 g/mol
Exact Mass352.16
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O
InChIInChI=1S/C13H28N4O3S2/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyHLGKXYLWMLXLLU-UHFFFAOYSA-N
XLogP-0.20
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide (CID 110047660) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide is CSCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The InChIKey is HLGKXYLWMLXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S2/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3/h11H,6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide has a molecular weight of 352.53 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110047660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).