2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid

C17H17NO2S2 — CID 58846483

IUPAC2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2S2/c1-17(2,15(19)20)22-16(21)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,19,20)
InChIKeyWDMSPKZTPTXAFE-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.71
Rot. Bonds4

About 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid

2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 58846483) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid
PubChem CID58846483
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2S2/c1-17(2,15(19)20)22-16(21)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,19,20)
InChIKeyWDMSPKZTPTXAFE-UHFFFAOYSA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
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-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid (CID 58846483) is 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid is CC(C)(SC(=S)N(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is WDMSPKZTPTXAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-17(2,15(19)20)22-16(21)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,19,20).
What are the key properties of 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid?
2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylcarbamothioylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 58846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).