4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid

C15H17N3O3S2 — CID 101396190

IUPAC4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
SMILESCc1cc(C)cc(NC(=S)NNc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C15H17N3O3S2/c1-10-7-11(2)9-13(8-10)16-15(22)18-17-12-3-5-14(6-4-12)23(19,20)21/h3-9,17H,1-2H3,(H2,16,18,22)(H,19,20,21)
InChIKeyMMVJEBQBWHJSMN-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.86
Rot. Bonds4

About 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid

4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid (PubChem CID 101396190) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
PubChem CID101396190
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
SMILESCc1cc(C)cc(NC(=S)NNc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C15H17N3O3S2/c1-10-7-11(2)9-13(8-10)16-15(22)18-17-12-3-5-14(6-4-12)23(19,20)21/h3-9,17H,1-2H3,(H2,16,18,22)(H,19,20,21)
InChIKeyMMVJEBQBWHJSMN-UHFFFAOYSA-N
XLogP2.86
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
1-(3,5-dimethylphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]thiourea
CID 17373660
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678818
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid (CID 101396190) is 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid is Cc1cc(C)cc(NC(=S)NNc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid?
The InChIKey is MMVJEBQBWHJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-10-7-11(2)9-13(8-10)16-15(22)18-17-12-3-5-14(6-4-12)23(19,20)21/h3-9,17H,1-2H3,(H2,16,18,22)(H,19,20,21).
What are the key properties of 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid?
4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid has a molecular weight of 351.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 101396190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).