2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide

C18H18Cl2N2O2S — CID 3323443

IUPAC2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide
SMILESCCN(C(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-17(23)12(2)24-16-10-9-13(19)11-15(16)20/h4-12H,3H2,1-2H3,(H,21,23,25)
InChIKeySCALBVKUJWAVDQ-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.69
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide (PubChem CID 3323443) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide
PubChem CID3323443
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide
SMILESCCN(C(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-17(23)12(2)24-16-10-9-13(19)11-15(16)20/h4-12H,3H2,1-2H3,(H,21,23,25)
InChIKeySCALBVKUJWAVDQ-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
2-(2,4-dichlorophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24569411
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2-(2,4-dichlorophenoxy)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 71229942
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2R)-2-(2,4-dichlorophenoxy)-N-ethoxypropanamide
CID 30690113
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 27230023
(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide (CID 3323443) is 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide is CCN(C(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide?
The InChIKey is SCALBVKUJWAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-3-22(14-7-5-4-6-8-14)18(25)21-17(23)12(2)24-16-10-9-13(19)11-15(16)20/h4-12H,3H2,1-2H3,(H,21,23,25).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide has a molecular weight of 397.33 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide is sourced from PubChem (CID 3323443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).