(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide

C21H26ClN3OS — CID 8771559

IUPAC(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide
SMILESCCCN(C(=S)NCCc1ccccc1)[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3OS/c1-3-14-25(21(27)23-13-12-17-8-5-4-6-9-17)16(2)20(26)24-19-11-7-10-18(22)15-19/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyYOPVDCLJNQEUHQ-MRXNPFEDSA-N
MW403.98 g/mol
LogP4.50
Rot. Bonds8

About (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide

(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide (PubChem CID 8771559) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide
PubChem CID8771559
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide
SMILESCCCN(C(=S)NCCc1ccccc1)[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3OS/c1-3-14-25(21(27)23-13-12-17-8-5-4-6-9-17)16(2)20(26)24-19-11-7-10-18(22)15-19/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyYOPVDCLJNQEUHQ-MRXNPFEDSA-N
XLogP4.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.50
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-[(4-ethylphenyl)carbamothioyl-propylamino]propanamide
CID 8682083
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
N-(3-chlorophenyl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110881185
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
(2S)-N-[2-(3-chlorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 51941387
(2R)-2-(benzylamino)-N-(3-chlorophenyl)propanamide
CID 2608999
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide (CID 8771559) is (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide is CCCN(C(=S)NCCc1ccccc1)[C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide?
The InChIKey is YOPVDCLJNQEUHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-3-14-25(21(27)23-13-12-17-8-5-4-6-9-17)16(2)20(26)24-19-11-7-10-18(22)15-19/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,27)(H,24,26)/t16-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide?
(2R)-N-(3-chlorophenyl)-2-[2-phenylethylcarbamothioyl(propyl)amino]propanamide has a molecular weight of 403.98 g/mol, XLogP of 4.50, 8 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-[2-phenylethylcarbamothioyl(propyl)amino]propanamide is sourced from PubChem (CID 8771559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).