4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene

C21H27NO2S — CID 153370018

IUPAC4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene
SMILESCC(C)NC(=O)c1ccc(C=O)cc1.CCCSc1ccc(C)cc1
InChIInChI=1S/C11H13NO2.C10H14S/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10;1-3-8-11-10-6-4-9(2)5-7-10/h3-8H,1-2H3,(H,12,14);4-7H,3,8H2,1-2H3
InChIKeyJOSJDATZNMYGRO-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.13
Rot. Bonds6

About 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene

4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene (PubChem CID 153370018) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene.

Molecular Properties

Compound Name4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene
PubChem CID153370018
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene
SMILESCC(C)NC(=O)c1ccc(C=O)cc1.CCCSc1ccc(C)cc1
InChIInChI=1S/C11H13NO2.C10H14S/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10;1-3-8-11-10-6-4-9(2)5-7-10/h3-8H,1-2H3,(H,12,14);4-7H,3,8H2,1-2H3
InChIKeyJOSJDATZNMYGRO-UHFFFAOYSA-N
XLogP5.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formylphenyl)-N-(1-hydroxyethyl)benzamide
CID 174408230
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
ethyl 4-propylsulfanylbenzoate
CID 82553757
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
4-dodecylsulfanylbenzaldehyde
CID 54048765
4-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857081
4-methylbenzaldehyde;methyl propanoate
CID 175066675
N-(1-amino-2-methylbutyl)-4-methylbenzamide
CID 18770723
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 28570140
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 28570144

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene?
The IUPAC name of 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene (CID 153370018) is 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene.
What is the SMILES notation for 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene?
The canonical SMILES for 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene is CC(C)NC(=O)c1ccc(C=O)cc1.CCCSc1ccc(C)cc1.
What is the InChIKey of 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene?
The InChIKey is JOSJDATZNMYGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C10H14S/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10;1-3-8-11-10-6-4-9(2)5-7-10/h3-8H,1-2H3,(H,12,14);4-7H,3,8H2,1-2H3.
What are the key properties of 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene?
4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene has a molecular weight of 357.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene is sourced from PubChem (CID 153370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).