4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate

C17H18N2O6S3-2 — CID 58709343

IUPAC4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCNC(=S)NCCc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O6S3/c20-27(21,22)15-5-1-13(2-6-15)9-11-18-17(26)19-12-10-14-3-7-16(8-4-14)28(23,24)25/h1-8H,9-12H2,(H2,18,19,26)(H,20,21,22)(H,23,24,25)/p-2
InChIKeyKRHYJKNDFXEHIF-UHFFFAOYSA-L
MW442.54 g/mol
LogP0.74
Rot. Bonds8

About 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate

4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate (PubChem CID 58709343) has the molecular formula C17H18N2O6S3-2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate.

Molecular Properties

Compound Name4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate
PubChem CID58709343
Molecular FormulaC17H18N2O6S3-2
Molecular Weight442.54 g/mol
Exact Mass442.03
IUPAC Name4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCNC(=S)NCCc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O6S3/c20-27(21,22)15-5-1-13(2-6-15)9-11-18-17(26)19-12-10-14-3-7-16(8-4-14)28(23,24)25/h1-8H,9-12H2,(H2,18,19,26)(H,20,21,22)(H,23,24,25)/p-2
InChIKeyKRHYJKNDFXEHIF-UHFFFAOYSA-L
XLogP0.74
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747
N-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]thiophene-2-carboxamide
CID 2271589
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
CID 174437007

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate?
The IUPAC name of 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate (CID 58709343) is 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate.
What is the SMILES notation for 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate?
The canonical SMILES for 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate is O=S(=O)([O-])c1ccc(CCNC(=S)NCCc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate?
The InChIKey is KRHYJKNDFXEHIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H20N2O6S3/c20-27(21,22)15-5-1-13(2-6-15)9-11-18-17(26)19-12-10-14-3-7-16(8-4-14)28(23,24)25/h1-8H,9-12H2,(H2,18,19,26)(H,20,21,22)(H,23,24,25)/p-2.
What are the key properties of 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate?
4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate has a molecular weight of 442.54 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate is sourced from PubChem (CID 58709343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).