3-(tert-butylsulfonylamino)pentanethioamide

C9H20N2O2S2 — CID 63688054

IUPAC3-(tert-butylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H20N2O2S2/c1-5-7(6-8(10)14)11-15(12,13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H2,10,14)
InChIKeyMDDYFXDPSKGWAH-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.16
Rot. Bonds5

About 3-(tert-butylsulfonylamino)pentanethioamide

3-(tert-butylsulfonylamino)pentanethioamide (PubChem CID 63688054) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-(tert-butylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(tert-butylsulfonylamino)pentanethioamide
PubChem CID63688054
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Name3-(tert-butylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H20N2O2S2/c1-5-7(6-8(10)14)11-15(12,13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H2,10,14)
InChIKeyMDDYFXDPSKGWAH-UHFFFAOYSA-N
XLogP1.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 3-(tert-butylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(tert-butylsulfonylamino)pentanethioamide (CID 63688054) is 3-(tert-butylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(tert-butylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(tert-butylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfonylamino)pentanethioamide?
The InChIKey is MDDYFXDPSKGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-5-7(6-8(10)14)11-15(12,13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H2,10,14).
What are the key properties of 3-(tert-butylsulfonylamino)pentanethioamide?
3-(tert-butylsulfonylamino)pentanethioamide has a molecular weight of 252.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylamino)pentanethioamide is sourced from PubChem (CID 63688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).