1-(4-methylsulfonylanilino)-3-phenylthiourea

C14H15N3O2S2 — CID 71897108

IUPAC1-(4-methylsulfonylanilino)-3-phenylthiourea
SMILESCS(=O)(=O)c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-21(18,19)13-9-7-12(8-10-13)16-17-14(20)15-11-5-3-2-4-6-11/h2-10,16H,1H3,(H2,15,17,20)
InChIKeyQEBDWTZOCHJSOB-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.40
Rot. Bonds4

About 1-(4-methylsulfonylanilino)-3-phenylthiourea

1-(4-methylsulfonylanilino)-3-phenylthiourea (PubChem CID 71897108) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(4-methylsulfonylanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-methylsulfonylanilino)-3-phenylthiourea
PubChem CID71897108
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-(4-methylsulfonylanilino)-3-phenylthiourea
SMILESCS(=O)(=O)c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-21(18,19)13-9-7-12(8-10-13)16-17-14(20)15-11-5-3-2-4-6-11/h2-10,16H,1H3,(H2,15,17,20)
InChIKeyQEBDWTZOCHJSOB-UHFFFAOYSA-N
XLogP2.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-methylsulfonylanilino)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
4-methylsulfonyl-N'-phenylbenzohydrazide
CID 15453816
N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide
CID 163181747
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
CID 101396190
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
1-(methylamino)-3-phenylthiourea
CID 13456646
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylanilino)-3-phenylthiourea?
The IUPAC name of 1-(4-methylsulfonylanilino)-3-phenylthiourea (CID 71897108) is 1-(4-methylsulfonylanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(4-methylsulfonylanilino)-3-phenylthiourea?
The canonical SMILES for 1-(4-methylsulfonylanilino)-3-phenylthiourea is CS(=O)(=O)c1ccc(NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylanilino)-3-phenylthiourea?
The InChIKey is QEBDWTZOCHJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-21(18,19)13-9-7-12(8-10-13)16-17-14(20)15-11-5-3-2-4-6-11/h2-10,16H,1H3,(H2,15,17,20).
What are the key properties of 1-(4-methylsulfonylanilino)-3-phenylthiourea?
1-(4-methylsulfonylanilino)-3-phenylthiourea has a molecular weight of 321.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylanilino)-3-phenylthiourea is sourced from PubChem (CID 71897108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).