4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

C20H15BrCl3N3OS — CID 3815950

IUPAC4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrCl3N3OS/c21-14-10-8-13(9-11-14)17(28)26-18(20(22,23)24)27-19(29)25-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29)
InChIKeyLCBWMMNADVQNSX-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.01
Rot. Bonds4

About 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 3815950) has the molecular formula C20H15BrCl3N3OS and a molecular weight of 531.69 g/mol. Its IUPAC name is 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
PubChem CID3815950
Molecular FormulaC20H15BrCl3N3OS
Molecular Weight531.69 g/mol
Exact Mass528.92
IUPAC Name4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrCl3N3OS/c21-14-10-8-13(9-11-14)17(28)26-18(20(22,23)24)27-19(29)25-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29)
InChIKeyLCBWMMNADVQNSX-UHFFFAOYSA-N
XLogP6.01
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide 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

4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (CID 3815950) is 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is O=C(NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?
The InChIKey is LCBWMMNADVQNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl3N3OS/c21-14-10-8-13(9-11-14)17(28)26-18(20(22,23)24)27-19(29)25-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H,(H,26,28)(H2,25,27,29).
What are the key properties of 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 531.69 g/mol, XLogP of 6.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 3815950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).