3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide

C21H28N2O2S2 — CID 11855045

IUPAC3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,3)18-10-5-16(6-11-18)9-14-20(26)22-15-17-7-12-19(13-8-17)23-27(4,24)25/h5-8,10-13,23H,9,14-15H2,1-4H3,(H,22,26)
InChIKeyOJIIISUYCCSJDA-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.41
Rot. Bonds7

About 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide

3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide (PubChem CID 11855045) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
PubChem CID11855045
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,3)18-10-5-16(6-11-18)9-14-20(26)22-15-17-7-12-19(13-8-17)23-27(4,24)25/h5-8,10-13,23H,9,14-15H2,1-4H3,(H,22,26)
InChIKeyOJIIISUYCCSJDA-UHFFFAOYSA-N
XLogP4.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.41
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

3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
CID 87894228
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855312
1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
CID 91516144
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
potassium;2-(4-tert-butylphenyl)ethyl-hydroxyazanide;N-(4-methylphenyl)methanesulfonamide
CID 142885263
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
CID 10277449
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[(4-triethylsilylphenyl)methyl]thiourea
CID 46229465
4-[4-(methanesulfonamido)phenyl]-2-oxobutanamide
CID 141354301

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide (CID 11855045) is 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide is CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The InChIKey is OJIIISUYCCSJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-21(2,3)18-10-5-16(6-11-18)9-14-20(26)22-15-17-7-12-19(13-8-17)23-27(4,24)25/h5-8,10-13,23H,9,14-15H2,1-4H3,(H,22,26).
What are the key properties of 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide?
3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide has a molecular weight of 404.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide is sourced from PubChem (CID 11855045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).