3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C24H27N3O4S — CID 17227597

IUPAC3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-30-20-11-8-17(9-12-20)10-13-22(28)27-24(32)26-19-6-3-5-18(15-19)23(29)25-16-21-7-4-14-31-21/h3,5-6,8-13,15,21H,2,4,7,14,16H2,1H3,(H,25,29)(H2,26,27,28,32)/b13-10+
InChIKeyQKSPWAWGXDJUKR-JLHYYAGUSA-N
MW453.56 g/mol
LogP3.52
Rot. Bonds8

About 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17227597) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17227597
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-30-20-11-8-17(9-12-20)10-13-22(28)27-24(32)26-19-6-3-5-18(15-19)23(29)25-16-21-7-4-14-31-21/h3,5-6,8-13,15,21H,2,4,7,14,16H2,1H3,(H,25,29)(H2,26,27,28,32)/b13-10+
InChIKeyQKSPWAWGXDJUKR-JLHYYAGUSA-N
XLogP3.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202708

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 17227597) is 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is CCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QKSPWAWGXDJUKR-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-30-20-11-8-17(9-12-20)10-13-22(28)27-24(32)26-19-6-3-5-18(15-19)23(29)25-16-21-7-4-14-31-21/h3,5-6,8-13,15,21H,2,4,7,14,16H2,1H3,(H,25,29)(H2,26,27,28,32)/b13-10+.
What are the key properties of 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 453.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17227597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).