4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

C11H15N3O4S2 — CID 10495711

IUPAC4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCCC(=O)O)cc1
InChIInChI=1S/C11H15N3O4S2/c12-20(17,18)9-5-3-8(4-6-9)14-11(19)13-7-1-2-10(15)16/h3-6H,1-2,7H2,(H,15,16)(H2,12,17,18)(H2,13,14,19)
InChIKeyJZWYSVWTQHKGPQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.49
Rot. Bonds6

About 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (PubChem CID 10495711) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
PubChem CID10495711
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCCC(=O)O)cc1
InChIInChI=1S/C11H15N3O4S2/c12-20(17,18)9-5-3-8(4-6-9)14-11(19)13-7-1-2-10(15)16/h3-6H,1-2,7H2,(H,15,16)(H2,12,17,18)(H2,13,14,19)
InChIKeyJZWYSVWTQHKGPQ-UHFFFAOYSA-N
XLogP0.49
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 90311544
(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 89061903
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
CID 90305616
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
N-(2-hydroxyethyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508767
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931

Frequently Asked Questions

What is the IUPAC name of 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The IUPAC name of 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (CID 10495711) is 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.
What is the SMILES notation for 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The canonical SMILES for 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is NS(=O)(=O)c1ccc(NC(=S)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The InChIKey is JZWYSVWTQHKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c12-20(17,18)9-5-3-8(4-6-9)14-11(19)13-7-1-2-10(15)16/h3-6H,1-2,7H2,(H,15,16)(H2,12,17,18)(H2,13,14,19).
What are the key properties of 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid has a molecular weight of 317.39 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is sourced from PubChem (CID 10495711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).