2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid

C12H15NO4S2 — CID 82178684

IUPAC2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15NO4S2/c1-12(2,11(14)15)19(16,17)7-8-3-5-9(6-4-8)10(13)18/h3-6H,7H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyQLVVCGYJBNJVRN-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.10
Rot. Bonds5

About 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid

2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 82178684) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID82178684
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15NO4S2/c1-12(2,11(14)15)19(16,17)7-8-3-5-9(6-4-8)10(13)18/h3-6H,7H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyQLVVCGYJBNJVRN-UHFFFAOYSA-N
XLogP1.10
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
CID 94804904
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686
4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 64693625
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid (CID 82178684) is 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is QLVVCGYJBNJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-12(2,11(14)15)19(16,17)7-8-3-5-9(6-4-8)10(13)18/h3-6H,7H2,1-2H3,(H2,13,18)(H,14,15).
What are the key properties of 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid?
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 82178684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).