1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea

C17H20N2O2S2 — CID 78690468

IUPAC1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H20N2O2S2/c1-12-4-8-15(9-5-12)19-17(22)18-13(2)14-6-10-16(11-7-14)23(3,20)21/h4-11,13H,1-3H3,(H2,18,19,22)
InChIKeyBLUJYKNBWLRJPC-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea

1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea (PubChem CID 78690468) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
PubChem CID78690468
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H20N2O2S2/c1-12-4-8-15(9-5-12)19-17(22)18-13(2)14-6-10-16(11-7-14)23(3,20)21/h4-11,13H,1-3H3,(H2,18,19,22)
InChIKeyBLUJYKNBWLRJPC-UHFFFAOYSA-N
XLogP3.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
2-amino-2-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 120666863
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
CID 116507292
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea (CID 78690468) is 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea is Cc1ccc(NC(=S)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea?
The InChIKey is BLUJYKNBWLRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-12-4-8-15(9-5-12)19-17(22)18-13(2)14-6-10-16(11-7-14)23(3,20)21/h4-11,13H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea?
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea has a molecular weight of 348.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea is sourced from PubChem (CID 78690468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).