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

C18H22N2O2S2 — CID 133216656

IUPAC1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-4-17(14-8-10-16(11-9-14)24(3,21)22)20-18(23)19-15-7-5-6-13(2)12-15/h5-12,17H,4H2,1-3H3,(H2,19,20,23)
InChIKeyUHFDQBIUEMYIRN-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.84
Rot. Bonds5

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

1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (PubChem CID 133216656) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
PubChem CID133216656
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-4-17(14-8-10-16(11-9-14)24(3,21)22)20-18(23)19-15-7-5-6-13(2)12-15/h5-12,17H,4H2,1-3H3,(H2,19,20,23)
InChIKeyUHFDQBIUEMYIRN-UHFFFAOYSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.84
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

ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-(6-methyl-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216721
1-(6-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736023
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736006
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea (CID 133216656) is 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is CCC(NC(=S)Nc1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
The InChIKey is UHFDQBIUEMYIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-4-17(14-8-10-16(11-9-14)24(3,21)22)20-18(23)19-15-7-5-6-13(2)12-15/h5-12,17H,4H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea?
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea has a molecular weight of 362.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea is sourced from PubChem (CID 133216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).