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

C25H25N3O2S — CID 54789765

IUPACN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c26-23(29)16-18-28(17-15-19-7-3-1-4-8-19)25(31)27-24(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14H,15-18H2,(H2,26,29)(H,27,30,31)
InChIKeyKGGNDPWQLMTGKY-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.79
Rot. Bonds8

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

N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 54789765) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
PubChem CID54789765
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
SMILESNC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c26-23(29)16-18-28(17-15-19-7-3-1-4-8-19)25(31)27-24(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14H,15-18H2,(H2,26,29)(H,27,30,31)
InChIKeyKGGNDPWQLMTGKY-UHFFFAOYSA-N
XLogP3.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.79
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)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54789889
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
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)-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]-4-phenylbenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide (CID 54789765) is N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide is NC(=O)CCN(CCc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is KGGNDPWQLMTGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c26-23(29)16-18-28(17-15-19-7-3-1-4-8-19)25(31)27-24(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-14H,15-18H2,(H2,26,29)(H,27,30,31).
What are the key properties of N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide?
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 3.79, 8 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-phenylbenzamide is sourced from PubChem (CID 54789765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).