3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide

C10H22N2O3S2 — CID 55171154

IUPAC3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCOCCCS(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H22N2O3S2/c1-9(2)12(6-5-10(11)16)17(13,14)8-4-7-15-3/h9H,4-8H2,1-3H3,(H2,11,16)
InChIKeyYHZMSSZFYXJLCU-UHFFFAOYSA-N
MW282.43 g/mol
LogP0.74
Rot. Bonds9

About 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide

3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide (PubChem CID 55171154) has the molecular formula C10H22N2O3S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
PubChem CID55171154
Molecular FormulaC10H22N2O3S2
Molecular Weight282.43 g/mol
Exact Mass282.11
IUPAC Name3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCOCCCS(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H22N2O3S2/c1-9(2)12(6-5-10(11)16)17(13,14)8-4-7-15-3/h9H,4-8H2,1-3H3,(H2,11,16)
InChIKeyYHZMSSZFYXJLCU-UHFFFAOYSA-N
XLogP0.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 50.74
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-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide (CID 55171154) is 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide is COCCCS(=O)(=O)N(CCC(N)=S)C(C)C.
What is the InChIKey of 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide?
The InChIKey is YHZMSSZFYXJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O3S2/c1-9(2)12(6-5-10(11)16)17(13,14)8-4-7-15-3/h9H,4-8H2,1-3H3,(H2,11,16).
What are the key properties of 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide?
3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide has a molecular weight of 282.43 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 55171154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).