3-(3-methylbutylsulfonylamino)pentanethioamide

C10H22N2O2S2 — CID 63858030

IUPAC3-(3-methylbutylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22N2O2S2/c1-4-9(7-10(11)15)12-16(13,14)6-5-8(2)3/h8-9,12H,4-7H2,1-3H3,(H2,11,15)
InChIKeyJVHFNINROJEWEN-UHFFFAOYSA-N
MW266.43 g/mol
LogP1.41
Rot. Bonds8

About 3-(3-methylbutylsulfonylamino)pentanethioamide

3-(3-methylbutylsulfonylamino)pentanethioamide (PubChem CID 63858030) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-(3-methylbutylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(3-methylbutylsulfonylamino)pentanethioamide
PubChem CID63858030
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name3-(3-methylbutylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22N2O2S2/c1-4-9(7-10(11)15)12-16(13,14)6-5-8(2)3/h8-9,12H,4-7H2,1-3H3,(H2,11,15)
InChIKeyJVHFNINROJEWEN-UHFFFAOYSA-N
XLogP1.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(3-methylbutylsulfonylamino)pentanethioamide (CID 63858030) is 3-(3-methylbutylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(3-methylbutylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(3-methylbutylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)CCC(C)C.
What is the InChIKey of 3-(3-methylbutylsulfonylamino)pentanethioamide?
The InChIKey is JVHFNINROJEWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-4-9(7-10(11)15)12-16(13,14)6-5-8(2)3/h8-9,12H,4-7H2,1-3H3,(H2,11,15).
What are the key properties of 3-(3-methylbutylsulfonylamino)pentanethioamide?
3-(3-methylbutylsulfonylamino)pentanethioamide has a molecular weight of 266.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfonylamino)pentanethioamide is sourced from PubChem (CID 63858030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).