3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide

C9H20N2O3S2 — CID 63245701

IUPAC3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCCOCCS(=O)(=O)N(C)CC(C)C(N)=S
InChIInChI=1S/C9H20N2O3S2/c1-4-14-5-6-16(12,13)11(3)7-8(2)9(10)15/h8H,4-7H2,1-3H3,(H2,10,15)
InChIKeyHMYSLMXEWMVQFG-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.21
Rot. Bonds8

About 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide

3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide (PubChem CID 63245701) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide
PubChem CID63245701
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCCOCCS(=O)(=O)N(C)CC(C)C(N)=S
InChIInChI=1S/C9H20N2O3S2/c1-4-14-5-6-16(12,13)11(3)7-8(2)9(10)15/h8H,4-7H2,1-3H3,(H2,10,15)
InChIKeyHMYSLMXEWMVQFG-UHFFFAOYSA-N
XLogP0.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide (CID 63245701) is 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide is CCOCCS(=O)(=O)N(C)CC(C)C(N)=S.
What is the InChIKey of 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The InChIKey is HMYSLMXEWMVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-4-14-5-6-16(12,13)11(3)7-8(2)9(10)15/h8H,4-7H2,1-3H3,(H2,10,15).
What are the key properties of 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide?
3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide has a molecular weight of 268.40 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 63245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).