4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid

C10H14N2O3S2 — CID 58709351

IUPAC4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NC(=S)N(C)C
InChIInChI=1S/C10H14N2O3S2/c1-7-6-8(17(13,14)15)4-5-9(7)11-10(16)12(2)3/h4-6H,1-3H3,(H,11,16)(H,13,14,15)
InChIKeyBOYHBBZQOMIKDD-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.50
Rot. Bonds2

About 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid

4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid (PubChem CID 58709351) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid
PubChem CID58709351
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NC(=S)N(C)C
InChIInChI=1S/C10H14N2O3S2/c1-7-6-8(17(13,14)15)4-5-9(7)11-10(16)12(2)3/h4-6H,1-3H3,(H,11,16)(H,13,14,15)
InChIKeyBOYHBBZQOMIKDD-UHFFFAOYSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
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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Related Compounds

4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
CID 72947233
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-[(2-methoxybenzoyl)amino]-3-methylbenzenesulfonic acid
CID 139945309
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
CID 88814975
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
CID 90668256
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid?
The IUPAC name of 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid (CID 58709351) is 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1NC(=S)N(C)C.
What is the InChIKey of 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid?
The InChIKey is BOYHBBZQOMIKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c1-7-6-8(17(13,14)15)4-5-9(7)11-10(16)12(2)3/h4-6H,1-3H3,(H,11,16)(H,13,14,15).
What are the key properties of 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid?
4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid has a molecular weight of 274.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid is sourced from PubChem (CID 58709351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).