N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide

C19H19Cl2N3O2S — CID 54789889

IUPACN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c20-15-10-14(11-16(21)12-15)18(26)23-19(27)24(9-7-17(22)25)8-6-13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H2,22,25)(H,23,26,27)
InChIKeyXJWSSNCYHBDOHF-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.43
Rot. Bonds7

About N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide

N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide (PubChem CID 54789889) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
PubChem CID54789889
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c20-15-10-14(11-16(21)12-15)18(26)23-19(27)24(9-7-17(22)25)8-6-13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H2,22,25)(H,23,26,27)
InChIKeyXJWSSNCYHBDOHF-UHFFFAOYSA-N
XLogP3.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
N-(3-amino-3-oxopropyl)-N-benzyl-3,5-dichlorobenzamide
CID 28642575
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 28642755
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
3-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 54789970
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide (CID 54789889) is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide is NC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide?
The InChIKey is XJWSSNCYHBDOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c20-15-10-14(11-16(21)12-15)18(26)23-19(27)24(9-7-17(22)25)8-6-13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H2,22,25)(H,23,26,27).
What are the key properties of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide?
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide has a molecular weight of 424.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide is sourced from PubChem (CID 54789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).