(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide

C21H26ClN3OS — CID 8682083

IUPAC(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide
SMILESCCCN(C(=S)Nc1ccc(CC)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3OS/c1-4-13-25(21(27)24-18-11-9-16(5-2)10-12-18)15(3)20(26)23-19-8-6-7-17(22)14-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyDYOXDRDQSUVAML-OAHLLOKOSA-N
MW403.98 g/mol
LogP5.34
Rot. Bonds7

About (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide

(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide (PubChem CID 8682083) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide
PubChem CID8682083
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide
SMILESCCCN(C(=S)Nc1ccc(CC)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3OS/c1-4-13-25(21(27)24-18-11-9-16(5-2)10-12-18)15(3)20(26)23-19-8-6-7-17(22)14-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyDYOXDRDQSUVAML-OAHLLOKOSA-N
XLogP5.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzylcarbamothioyl(propyl)amino]-N-(3-chlorophenyl)propanamide
CID 8771548
(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide
CID 8771559
N-(3-chlorophenyl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110881185
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
(2S)-N-(3-chlorophenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517313
2-[dimethylcarbamoyl(propyl)amino]-N-phenylpropanamide
CID 75519630
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 54998142
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
CID 2412456

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide (CID 8682083) is (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide is CCCN(C(=S)Nc1ccc(CC)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide?
The InChIKey is DYOXDRDQSUVAML-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-4-13-25(21(27)24-18-11-9-16(5-2)10-12-18)15(3)20(26)23-19-8-6-7-17(22)14-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide?
(2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide has a molecular weight of 403.98 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-2-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide is sourced from PubChem (CID 8682083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).