N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide

C13H25N3O2S2 — CID 88559019

IUPACN-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)(C)SSCCNC(=O)/C=N/NC(=O)C(C)(C)C
InChIInChI=1S/C13H25N3O2S2/c1-12(2,3)11(18)16-15-9-10(17)14-7-8-19-20-13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,16,18)/b15-9+
InChIKeyDROGSHIHPCMDMK-OQLLNIDSSA-N
MW319.50 g/mol
LogP2.43
Rot. Bonds6

About N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide

N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide (PubChem CID 88559019) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide
PubChem CID88559019
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC NameN-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)(C)SSCCNC(=O)/C=N/NC(=O)C(C)(C)C
InChIInChI=1S/C13H25N3O2S2/c1-12(2,3)11(18)16-15-9-10(17)14-7-8-19-20-13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,16,18)/b15-9+
InChIKeyDROGSHIHPCMDMK-OQLLNIDSSA-N
XLogP2.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide (CID 88559019) is N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide is CC(C)(C)SSCCNC(=O)/C=N/NC(=O)C(C)(C)C.
What is the InChIKey of N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is DROGSHIHPCMDMK-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-12(2,3)11(18)16-15-9-10(17)14-7-8-19-20-13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,16,18)/b15-9+.
What are the key properties of N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide?
N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 319.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 88559019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).