propanoyl(propyl)carbamothioic S-acid

C7H13NO2S — CID 144693567

IUPACpropanoyl(propyl)carbamothioic S-acid
SMILESCCCN(C(=O)S)C(=O)CC
InChIInChI=1S/C7H13NO2S/c1-3-5-8(7(10)11)6(9)4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyMQLFDYIYJCNETH-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.68
Rot. Bonds3

About propanoyl(propyl)carbamothioic S-acid

propanoyl(propyl)carbamothioic S-acid (PubChem CID 144693567) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is propanoyl(propyl)carbamothioic S-acid.

Molecular Properties

Compound Namepropanoyl(propyl)carbamothioic S-acid
PubChem CID144693567
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namepropanoyl(propyl)carbamothioic S-acid
SMILESCCCN(C(=O)S)C(=O)CC
InChIInChI=1S/C7H13NO2S/c1-3-5-8(7(10)11)6(9)4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyMQLFDYIYJCNETH-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enoyl-N-propylpropanamide
CID 143653418
N-(2-aminoethyl)-N-propanoylpropanamide;ethane
CID 143333801
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
propanethioic S-acid
CID 87087684
3-[di(propanoyl)amino]-N-ethylpropanamide
CID 156628705
ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid
CID 155121710
N-[3-(dimethylamino)propyl]-N-propylpropanamide
CID 142178242
didodecylcarbamothioic S-acid
CID 87178989
di(undecyl)carbamothioic S-acid
CID 87619632
N-ethyl-N-(methylcarbamoyl)propanamide
CID 140999162
N-(ethylcarbamoyl)-N-propylbutanamide
CID 91362327
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649

Frequently Asked Questions

What is the IUPAC name of propanoyl(propyl)carbamothioic S-acid?
The IUPAC name of propanoyl(propyl)carbamothioic S-acid (CID 144693567) is propanoyl(propyl)carbamothioic S-acid.
What is the SMILES notation for propanoyl(propyl)carbamothioic S-acid?
The canonical SMILES for propanoyl(propyl)carbamothioic S-acid is CCCN(C(=O)S)C(=O)CC.
What is the InChIKey of propanoyl(propyl)carbamothioic S-acid?
The InChIKey is MQLFDYIYJCNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-5-8(7(10)11)6(9)4-2/h3-5H2,1-2H3,(H,10,11).
What are the key properties of propanoyl(propyl)carbamothioic S-acid?
propanoyl(propyl)carbamothioic S-acid has a molecular weight of 175.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl(propyl)carbamothioic S-acid is sourced from PubChem (CID 144693567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).