3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide

C17H23NO2S — CID 111486575

IUPAC3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(O)CCSCC2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-13-3-4-15(14(2)11-13)5-6-16(19)18-12-17(20)7-9-21-10-8-17/h3-6,11,20H,7-10,12H2,1-2H3,(H,18,19)
InChIKeyILQORKIKHLDFEC-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.69
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide

3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide (PubChem CID 111486575) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
PubChem CID111486575
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(O)CCSCC2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-13-3-4-15(14(2)11-13)5-6-16(19)18-12-17(20)7-9-21-10-8-17/h3-6,11,20H,7-10,12H2,1-2H3,(H,18,19)
InChIKeyILQORKIKHLDFEC-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 111486609
(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75534125
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
CID 60703386
N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 103843227
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925079

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide (CID 111486575) is 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC2(O)CCSCC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide?
The InChIKey is ILQORKIKHLDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-3-4-15(14(2)11-13)5-6-16(19)18-12-17(20)7-9-21-10-8-17/h3-6,11,20H,7-10,12H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide?
3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide has a molecular weight of 305.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 111486575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).