N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide

C19H20BrN3O2S — CID 54791471

IUPACN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c20-16-8-6-15(7-9-16)18(25)22-19(26)23(13-11-17(21)24)12-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,21,24)(H,22,25,26)
InChIKeyQOIWKIXKKJOLML-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.88
Rot. Bonds7

About N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide

N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide (PubChem CID 54791471) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
PubChem CID54791471
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c20-16-8-6-15(7-9-16)18(25)22-19(26)23(13-11-17(21)24)12-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,21,24)(H,22,25,26)
InChIKeyQOIWKIXKKJOLML-UHFFFAOYSA-N
XLogP2.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.88
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]-4-bromobenzamide
CID 54791812
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54789889
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-(3-amino-3-oxopropyl)-4-(2-phenoxyethoxy)-N-(2-phenylethyl)benzamide
CID 54789845
N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
CID 88968404
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide (CID 54791471) is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide is NC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide?
The InChIKey is QOIWKIXKKJOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c20-16-8-6-15(7-9-16)18(25)22-19(26)23(13-11-17(21)24)12-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,21,24)(H,22,25,26).
What are the key properties of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide?
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide has a molecular weight of 434.36 g/mol, XLogP of 2.88, 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]-4-bromobenzamide is sourced from PubChem (CID 54791471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).