(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide

C7H14N2O2S — CID 134530964

IUPAC(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide
SMILESCNC(=O)/C=C/CNCCOS
InChIInChI=1S/C7H14N2O2S/c1-8-7(10)3-2-4-9-5-6-11-12/h2-3,9,12H,4-6H2,1H3,(H,8,10)/b3-2+
InChIKeyWDERGSFCIGPJCH-NSCUHMNNSA-N
MW190.27 g/mol
LogP-0.26
Rot. Bonds6

About (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide

(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide (PubChem CID 134530964) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide
PubChem CID134530964
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide
SMILESCNC(=O)/C=C/CNCCOS
InChIInChI=1S/C7H14N2O2S/c1-8-7(10)3-2-4-9-5-6-11-12/h2-3,9,12H,4-6H2,1H3,(H,8,10)/b3-2+
InChIKeyWDERGSFCIGPJCH-NSCUHMNNSA-N
XLogP-0.26
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 22630203
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CID 53734073
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CID 54369002
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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide?
The IUPAC name of (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide (CID 134530964) is (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide?
The canonical SMILES for (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide is CNC(=O)/C=C/CNCCOS.
What is the InChIKey of (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide?
The InChIKey is WDERGSFCIGPJCH-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-8-7(10)3-2-4-9-5-6-11-12/h2-3,9,12H,4-6H2,1H3,(H,8,10)/b3-2+.
What are the key properties of (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide?
(E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide has a molecular weight of 190.27 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(2-sulfanyloxyethylamino)but-2-enamide is sourced from PubChem (CID 134530964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).