3-(3-methoxypropylsulfonylamino)pentanethioamide

C9H20N2O3S2 — CID 63290053

IUPAC3-(3-methoxypropylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCCOC
InChIInChI=1S/C9H20N2O3S2/c1-3-8(7-9(10)15)11-16(12,13)6-4-5-14-2/h8,11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyCENURSBAYAEXGC-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.40
Rot. Bonds9

About 3-(3-methoxypropylsulfonylamino)pentanethioamide

3-(3-methoxypropylsulfonylamino)pentanethioamide (PubChem CID 63290053) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(3-methoxypropylsulfonylamino)pentanethioamide
PubChem CID63290053
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name3-(3-methoxypropylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCCOC
InChIInChI=1S/C9H20N2O3S2/c1-3-8(7-9(10)15)11-16(12,13)6-4-5-14-2/h8,11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyCENURSBAYAEXGC-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
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-methoxypropylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(3-methoxypropylsulfonylamino)pentanethioamide (CID 63290053) is 3-(3-methoxypropylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(3-methoxypropylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(3-methoxypropylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)CCCOC.
What is the InChIKey of 3-(3-methoxypropylsulfonylamino)pentanethioamide?
The InChIKey is CENURSBAYAEXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-3-8(7-9(10)15)11-16(12,13)6-4-5-14-2/h8,11H,3-7H2,1-2H3,(H2,10,15).
What are the key properties of 3-(3-methoxypropylsulfonylamino)pentanethioamide?
3-(3-methoxypropylsulfonylamino)pentanethioamide has a molecular weight of 268.40 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfonylamino)pentanethioamide is sourced from PubChem (CID 63290053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).