3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide

C19H29NO2S — CID 111484716

IUPAC3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCC2(O)CCSCC2)cc1
InChIInChI=1S/C19H29NO2S/c1-18(2,3)16-7-4-15(5-8-16)6-9-17(21)20-14-19(22)10-12-23-13-11-19/h4-5,7-8,22H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyXHDIFPMHUVEFIW-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.29
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide

3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide (PubChem CID 111484716) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
PubChem CID111484716
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCC2(O)CCSCC2)cc1
InChIInChI=1S/C19H29NO2S/c1-18(2,3)16-7-4-15(5-8-16)6-9-17(21)20-14-19(22)10-12-23-13-11-19/h4-5,7-8,22H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyXHDIFPMHUVEFIW-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111484990
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
3-(4-tert-butylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 110416896
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
3-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 64867195
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
N-[(1-hydroxycycloheptyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 111428672
3-(4-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111333105
3-(4-fluorophenyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]propanamide
CID 91760690

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide (CID 111484716) is 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide is CC(C)(C)c1ccc(CCC(=O)NCC2(O)CCSCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide?
The InChIKey is XHDIFPMHUVEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-18(2,3)16-7-4-15(5-8-16)6-9-17(21)20-14-19(22)10-12-23-13-11-19/h4-5,7-8,22H,6,9-14H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide?
3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide has a molecular weight of 335.51 g/mol, XLogP of 3.29, 5 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-hydroxythian-4-yl)methyl]propanamide is sourced from PubChem (CID 111484716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).