3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide

C9H20N2O3S2 — CID 63285056

IUPAC3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)C(C)C
InChIInChI=1S/C9H20N2O3S2/c1-8(2)16(12,13)11(6-7-14-3)5-4-9(10)15/h8H,4-7H2,1-3H3,(H2,10,15)
InChIKeyMGAHJDDKIPICPI-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.35
Rot. Bonds8

About 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide

3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide (PubChem CID 63285056) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide
PubChem CID63285056
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)C(C)C
InChIInChI=1S/C9H20N2O3S2/c1-8(2)16(12,13)11(6-7-14-3)5-4-9(10)15/h8H,4-7H2,1-3H3,(H2,10,15)
InChIKeyMGAHJDDKIPICPI-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide (CID 63285056) is 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide is COCCN(CCC(N)=S)S(=O)(=O)C(C)C.
What is the InChIKey of 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide?
The InChIKey is MGAHJDDKIPICPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-8(2)16(12,13)11(6-7-14-3)5-4-9(10)15/h8H,4-7H2,1-3H3,(H2,10,15).
What are the key properties of 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide?
3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide has a molecular weight of 268.40 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(propan-2-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 63285056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).