4-(dimethylcarbamothioylsulfanyl)butanoic acid

C7H13NO2S2 — CID 15448415

IUPAC4-(dimethylcarbamothioylsulfanyl)butanoic acid
SMILESCN(C)C(=S)SCCCC(=O)O
InChIInChI=1S/C7H13NO2S2/c1-8(2)7(11)12-5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyYJNHFLGMOQWRMU-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.43
Rot. Bonds4

About 4-(dimethylcarbamothioylsulfanyl)butanoic acid

4-(dimethylcarbamothioylsulfanyl)butanoic acid (PubChem CID 15448415) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-(dimethylcarbamothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(dimethylcarbamothioylsulfanyl)butanoic acid
PubChem CID15448415
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name4-(dimethylcarbamothioylsulfanyl)butanoic acid
SMILESCN(C)C(=S)SCCCC(=O)O
InChIInChI=1S/C7H13NO2S2/c1-8(2)7(11)12-5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyYJNHFLGMOQWRMU-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamothioylsulfanyl)butanoic acid?
The IUPAC name of 4-(dimethylcarbamothioylsulfanyl)butanoic acid (CID 15448415) is 4-(dimethylcarbamothioylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(dimethylcarbamothioylsulfanyl)butanoic acid?
The canonical SMILES for 4-(dimethylcarbamothioylsulfanyl)butanoic acid is CN(C)C(=S)SCCCC(=O)O.
What is the InChIKey of 4-(dimethylcarbamothioylsulfanyl)butanoic acid?
The InChIKey is YJNHFLGMOQWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-8(2)7(11)12-5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-(dimethylcarbamothioylsulfanyl)butanoic acid?
4-(dimethylcarbamothioylsulfanyl)butanoic acid has a molecular weight of 207.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamothioylsulfanyl)butanoic acid is sourced from PubChem (CID 15448415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).