3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide

C8H18N2O3S2 — CID 63290273

IUPAC3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
SMILESCOCCCS(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C8H18N2O3S2/c1-10(5-4-8(9)14)15(11,12)7-3-6-13-2/h3-7H2,1-2H3,(H2,9,14)
InChIKeyPZYRXVPCPNFENP-UHFFFAOYSA-N
MW254.38 g/mol
LogP-0.04
Rot. Bonds8

About 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide

3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide (PubChem CID 63290273) has the molecular formula C8H18N2O3S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
PubChem CID63290273
Molecular FormulaC8H18N2O3S2
Molecular Weight254.38 g/mol
Exact Mass254.08
IUPAC Name3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
SMILESCOCCCS(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C8H18N2O3S2/c1-10(5-4-8(9)14)15(11,12)7-3-6-13-2/h3-7H2,1-2H3,(H2,9,14)
InChIKeyPZYRXVPCPNFENP-UHFFFAOYSA-N
XLogP-0.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.04
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(methyl)amino]propanethioamide?
The IUPAC name of 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide (CID 63290273) is 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide is COCCCS(=O)(=O)N(C)CCC(N)=S.
What is the InChIKey of 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide?
The InChIKey is PZYRXVPCPNFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S2/c1-10(5-4-8(9)14)15(11,12)7-3-6-13-2/h3-7H2,1-2H3,(H2,9,14).
What are the key properties of 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide?
3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide has a molecular weight of 254.38 g/mol, XLogP of -0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide is sourced from PubChem (CID 63290273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).