(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

C12H17N3O4S3 — CID 10737443

IUPAC(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESCSCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O4S3/c1-21-7-6-10(11(16)17)15-12(20)14-8-2-4-9(5-3-8)22(13,18)19/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyRYZHAZRYCADWGS-JTQLQIEISA-N
MW363.49 g/mol
LogP0.83
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (PubChem CID 10737443) has the molecular formula C12H17N3O4S3 and a molecular weight of 363.49 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
PubChem CID10737443
Molecular FormulaC12H17N3O4S3
Molecular Weight363.49 g/mol
Exact Mass363.04
IUPAC Name(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESCSCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O4S3/c1-21-7-6-10(11(16)17)15-12(20)14-8-2-4-9(5-3-8)22(13,18)19/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyRYZHAZRYCADWGS-JTQLQIEISA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Sulfamoyl-phenyl)-thioureido]-acetic acid
CID 10850981
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-ureido]-butyric acid methyl ester
CID 947326
(S)-2-[3-(4-Sulfamoyl-phenyl)-thioureido]-succinamic acid
CID 10088969
3-[3-(4-Sulfamoyl-phenyl)-thioureido]-propionic acid
CID 10494655
4-[3-(4-Sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10495711
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717
(S)-1-(4-Sulfamoyl-phenylthiocarbamoyl)-pyrrolidine-2-carboxylic acid
CID 10568362
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499
(S)-2-[3-(4-Sulfamoyl-phenyl)-thioureido]-propionic acid
CID 10590553
{2-[3-(4-Sulfamoyl-phenyl)-thioureido]-acetylamino}-acetic acid
CID 10665257
(2S,3S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10712555
(S)-4-Carbamoyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10784749

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (CID 10737443) is (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is CSCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The InChIKey is RYZHAZRYCADWGS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4S3/c1-21-7-6-10(11(16)17)15-12(20)14-8-2-4-9(5-3-8)22(13,18)19/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid has a molecular weight of 363.49 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is sourced from PubChem (CID 10737443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).