S-propyl N-propanoylcarbamothioate

C7H13NO2S — CID 130005289

IUPACS-propyl N-propanoylcarbamothioate
SMILESCCCSC(=O)NC(=O)CC
InChIInChI=1S/C7H13NO2S/c1-3-5-11-7(10)8-6(9)4-2/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyIVCLSNUWPDBMSA-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.78
Rot. Bonds3

About S-propyl N-propanoylcarbamothioate

S-propyl N-propanoylcarbamothioate (PubChem CID 130005289) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is S-propyl N-propanoylcarbamothioate.

Molecular Properties

Compound NameS-propyl N-propanoylcarbamothioate
PubChem CID130005289
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameS-propyl N-propanoylcarbamothioate
SMILESCCCSC(=O)NC(=O)CC
InChIInChI=1S/C7H13NO2S/c1-3-5-11-7(10)8-6(9)4-2/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyIVCLSNUWPDBMSA-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-propyl N-propanoylcarbamothioate?
The IUPAC name of S-propyl N-propanoylcarbamothioate (CID 130005289) is S-propyl N-propanoylcarbamothioate.
What is the SMILES notation for S-propyl N-propanoylcarbamothioate?
The canonical SMILES for S-propyl N-propanoylcarbamothioate is CCCSC(=O)NC(=O)CC.
What is the InChIKey of S-propyl N-propanoylcarbamothioate?
The InChIKey is IVCLSNUWPDBMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-5-11-7(10)8-6(9)4-2/h3-5H2,1-2H3,(H,8,9,10).
What are the key properties of S-propyl N-propanoylcarbamothioate?
S-propyl N-propanoylcarbamothioate has a molecular weight of 175.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl N-propanoylcarbamothioate is sourced from PubChem (CID 130005289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).