1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea

C28H32N2O2S — CID 133215535

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H32N2O2S/c1-6-25(19-12-16-24(32-5)17-13-19)30-27(33)29-23-9-7-8-21(18-23)26(31)20-10-14-22(15-11-20)28(2,3)4/h7-18,25H,6H2,1-5H3,(H2,29,30,33)
InChIKeyPGTKHWFNOORZLQ-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.66
Rot. Bonds7

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea (PubChem CID 133215535) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
PubChem CID133215535
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H32N2O2S/c1-6-25(19-12-16-24(32-5)17-13-19)30-27(33)29-23-9-7-8-21(18-23)26(31)20-10-14-22(15-11-20)28(2,3)4/h7-18,25H,6H2,1-5H3,(H2,29,30,33)
InChIKeyPGTKHWFNOORZLQ-UHFFFAOYSA-N
XLogP6.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.66
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-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100653135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea (CID 133215535) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea is CCC(NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is PGTKHWFNOORZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-6-25(19-12-16-24(32-5)17-13-19)30-27(33)29-23-9-7-8-21(18-23)26(31)20-10-14-22(15-11-20)28(2,3)4/h7-18,25H,6H2,1-5H3,(H2,29,30,33).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 460.64 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 133215535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).