1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea

C23H32FN3O2S2 — CID 11751650

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea
SMILESCC(C)C(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H32FN3O2S2/c1-15(2)21(17-9-12-20(19(24)13-17)27-31(6,28)29)26-22(30)25-14-16-7-10-18(11-8-16)23(3,4)5/h7-13,15,21,27H,14H2,1-6H3,(H2,25,26,30)
InChIKeyXXUIMTBEAXONLM-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.86
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea (PubChem CID 11751650) has the molecular formula C23H32FN3O2S2 and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea
PubChem CID11751650
Molecular FormulaC23H32FN3O2S2
Molecular Weight465.66 g/mol
Exact Mass465.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea
SMILESCC(C)C(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H32FN3O2S2/c1-15(2)21(17-9-12-20(19(24)13-17)27-31(6,28)29)26-22(30)25-14-16-7-10-18(11-8-16)23(3,4)5/h7-13,15,21,27H,14H2,1-6H3,(H2,25,26,30)
InChIKeyXXUIMTBEAXONLM-UHFFFAOYSA-N
XLogP4.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea with MolForge

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Related Compounds

(R)-N-(4-(1-(3-(4-tert-butylbenzyl)thioureido)ethyl)phenyl)methanesulfonamide
CID 10093552
Kjm429
CID 10135969
Jyl-1421
CID 10295883
3-[(4-Tert-butylphenyl)methyl]-1-[1-(4-methanesulfonamidophenyl)ethyl]thiourea
CID 11166045
1-[(4-Tert-butylphenyl)methyl]-3-[1-(4-methanesulfonamidophenyl)cyclopropyl]thiourea
CID 11166340
3-[(4-Tert-butylphenyl)methyl]-1-[2-(3-fluoro-4-methanesulfonamidophenyl)propan-2-yl]thiourea
CID 11247955
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)propyl]thiourea
CID 11305503
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)ethyl]thiourea
CID 11430541
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)-2-phenylethyl]thiourea
CID 11443680
3-[(4-Tert-butylphenyl)methyl]-1-[(3-fluoro-4-methanesulfonamidophenyl)(phenyl)methyl]thiourea
CID 11488914
3-[(4-tert-butylphenyl)methyl]-1-[(1R)-1-(3-fluoro-4-methanesulfonamidophenyl)ethyl]thiourea
CID 24768195
2-[(4-Tert-butylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]carbamothioyl}amino)propyl 2,2-dimethylpropanoate
CID 24768191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea (CID 11751650) is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea is CC(C)C(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea?
The InChIKey is XXUIMTBEAXONLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O2S2/c1-15(2)21(17-9-12-20(19(24)13-17)27-31(6,28)29)26-22(30)25-14-16-7-10-18(11-8-16)23(3,4)5/h7-13,15,21,27H,14H2,1-6H3,(H2,25,26,30).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea has a molecular weight of 465.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropyl]thiourea is sourced from PubChem (CID 11751650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).