2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide

C23H31NO2S — CID 145387579

IUPAC2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C23H31NO2S/c1-15(2)19-8-7-9-20(16(3)4)21(19)14-22(25)24-27-18-12-10-17(11-13-18)23(5,6)26/h7-13,15-16,26H,14H2,1-6H3,(H,24,25)
InChIKeyKFYNAFHNHJBAOG-UHFFFAOYSA-N
MW385.57 g/mol
LogP5.53
Rot. Bonds7

About 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide

2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide (PubChem CID 145387579) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
PubChem CID145387579
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C23H31NO2S/c1-15(2)19-8-7-9-20(16(3)4)21(19)14-22(25)24-27-18-12-10-17(11-13-18)23(5,6)26/h7-13,15-16,26H,14H2,1-6H3,(H,24,25)
InChIKeyKFYNAFHNHJBAOG-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
CID 145387580
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 142490268
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]sulfinylacetamide
CID 153389582
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
2-methyl-N-phenylsulfanylpropanamide
CID 134920552
2-(4-propan-2-ylsulfanylphenyl)propan-2-ol
CID 84677942
3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 157189839
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide
CID 163479274
2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)benzene
CID 71264347
2-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylphenyl)ethanone
CID 176753550
N'-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]propanediamide
CID 108951516

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide (CID 145387579) is 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide is CC(C)c1cccc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The InChIKey is KFYNAFHNHJBAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-15(2)19-8-7-9-20(16(3)4)21(19)14-22(25)24-27-18-12-10-17(11-13-18)23(5,6)26/h7-13,15-16,26H,14H2,1-6H3,(H,24,25).
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide has a molecular weight of 385.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide is sourced from PubChem (CID 145387579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).