N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide

C21H17BrN2OS — CID 17252411

IUPACN-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrN2OS/c22-17-12-7-13-18(14-17)23-21(26)24-20(25)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,23,24,25,26)
InChIKeyLZMDUMUIHHVNGC-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.09
Rot. Bonds4

About N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide

N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17252411) has the molecular formula C21H17BrN2OS and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
PubChem CID17252411
Molecular FormulaC21H17BrN2OS
Molecular Weight425.35 g/mol
Exact Mass424.02
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrN2OS/c22-17-12-7-13-18(14-17)23-21(26)24-20(25)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,23,24,25,26)
InChIKeyLZMDUMUIHHVNGC-UHFFFAOYSA-N
XLogP5.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
CID 17204695
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
2,2-diphenyl-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 1300022

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide (CID 17252411) is N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1cccc(Br)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is LZMDUMUIHHVNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2OS/c22-17-12-7-13-18(14-17)23-21(26)24-20(25)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,23,24,25,26).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide?
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 425.35 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17252411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).