2-(butylsulfonylamino)pentanethioamide

C9H20N2O2S2 — CID 61124843

IUPAC2-(butylsulfonylamino)pentanethioamide
SMILESCCCCS(=O)(=O)NC(CCC)C(N)=S
InChIInChI=1S/C9H20N2O2S2/c1-3-5-7-15(12,13)11-8(6-4-2)9(10)14/h8,11H,3-7H2,1-2H3,(H2,10,14)
InChIKeyDEBSARITOOPJNY-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.16
Rot. Bonds8

About 2-(butylsulfonylamino)pentanethioamide

2-(butylsulfonylamino)pentanethioamide (PubChem CID 61124843) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(butylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name2-(butylsulfonylamino)pentanethioamide
PubChem CID61124843
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Name2-(butylsulfonylamino)pentanethioamide
SMILESCCCCS(=O)(=O)NC(CCC)C(N)=S
InChIInChI=1S/C9H20N2O2S2/c1-3-5-7-15(12,13)11-8(6-4-2)9(10)14/h8,11H,3-7H2,1-2H3,(H2,10,14)
InChIKeyDEBSARITOOPJNY-UHFFFAOYSA-N
XLogP1.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.16
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 2-(butylsulfonylamino)pentanethioamide?
The IUPAC name of 2-(butylsulfonylamino)pentanethioamide (CID 61124843) is 2-(butylsulfonylamino)pentanethioamide.
What is the SMILES notation for 2-(butylsulfonylamino)pentanethioamide?
The canonical SMILES for 2-(butylsulfonylamino)pentanethioamide is CCCCS(=O)(=O)NC(CCC)C(N)=S.
What is the InChIKey of 2-(butylsulfonylamino)pentanethioamide?
The InChIKey is DEBSARITOOPJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-3-5-7-15(12,13)11-8(6-4-2)9(10)14/h8,11H,3-7H2,1-2H3,(H2,10,14).
What are the key properties of 2-(butylsulfonylamino)pentanethioamide?
2-(butylsulfonylamino)pentanethioamide has a molecular weight of 252.40 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)pentanethioamide is sourced from PubChem (CID 61124843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).