sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate

C10H13N2NaO3S2 — CID 24905947

IUPACsodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
SMILESCc1ccc(NC(=S)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H14N2O3S2.Na/c1-8-2-4-9(5-3-8)12-10(16)11-6-7-17(13,14)15;/h2-5H,6-7H2,1H3,(H2,11,12,16)(H,13,14,15);/q;+1/p-1
InChIKeyJYAATRXBHZPKKD-UHFFFAOYSA-M
MW296.35 g/mol
LogP-2.17
Rot. Bonds4

About sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate

sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate (PubChem CID 24905947) has the molecular formula C10H13N2NaO3S2 and a molecular weight of 296.35 g/mol. Its IUPAC name is sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
PubChem CID24905947
Molecular FormulaC10H13N2NaO3S2
Molecular Weight296.35 g/mol
Exact Mass296.03
IUPAC Namesodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
SMILESCc1ccc(NC(=S)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H14N2O3S2.Na/c1-8-2-4-9(5-3-8)12-10(16)11-6-7-17(13,14)15;/h2-5H,6-7H2,1H3,(H2,11,12,16)(H,13,14,15);/q;+1/p-1
InChIKeyJYAATRXBHZPKKD-UHFFFAOYSA-M
XLogP-2.17
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
CID 155017531
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 23821363
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334364
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate?
The IUPAC name of sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate (CID 24905947) is sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate.
What is the SMILES notation for sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate?
The canonical SMILES for sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate is Cc1ccc(NC(=S)NCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate?
The InChIKey is JYAATRXBHZPKKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3S2.Na/c1-8-2-4-9(5-3-8)12-10(16)11-6-7-17(13,14)15;/h2-5H,6-7H2,1H3,(H2,11,12,16)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate?
sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate has a molecular weight of 296.35 g/mol, XLogP of -2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate is sourced from PubChem (CID 24905947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).