2-(carbamothioylamino)-5-methylbenzenesulfonic acid

C8H10N2O3S2 — CID 169359913

IUPAC2-(carbamothioylamino)-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC(N)=S)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10N2O3S2/c1-5-2-3-6(10-8(9)14)7(4-5)15(11,12)13/h2-4H,1H3,(H3,9,10,14)(H,11,12,13)
InChIKeyZGKVHXWWUDEQSP-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.90
Rot. Bonds2

About 2-(carbamothioylamino)-5-methylbenzenesulfonic acid

2-(carbamothioylamino)-5-methylbenzenesulfonic acid (PubChem CID 169359913) has the molecular formula C8H10N2O3S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(carbamothioylamino)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-5-methylbenzenesulfonic acid
PubChem CID169359913
Molecular FormulaC8H10N2O3S2
Molecular Weight246.31 g/mol
Exact Mass246.01
IUPAC Name2-(carbamothioylamino)-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC(N)=S)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10N2O3S2/c1-5-2-3-6(10-8(9)14)7(4-5)15(11,12)13/h2-4H,1H3,(H3,9,10,14)(H,11,12,13)
InChIKeyZGKVHXWWUDEQSP-UHFFFAOYSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)-5-methylbenzenesulfonic acid?
The IUPAC name of 2-(carbamothioylamino)-5-methylbenzenesulfonic acid (CID 169359913) is 2-(carbamothioylamino)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(carbamothioylamino)-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-(carbamothioylamino)-5-methylbenzenesulfonic acid is Cc1ccc(NC(N)=S)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(carbamothioylamino)-5-methylbenzenesulfonic acid?
The InChIKey is ZGKVHXWWUDEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S2/c1-5-2-3-6(10-8(9)14)7(4-5)15(11,12)13/h2-4H,1H3,(H3,9,10,14)(H,11,12,13).
What are the key properties of 2-(carbamothioylamino)-5-methylbenzenesulfonic acid?
2-(carbamothioylamino)-5-methylbenzenesulfonic acid has a molecular weight of 246.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 169359913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).