N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide

C17H15BrCl3N3OS — CID 2303100

IUPACN-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15BrCl3N3OS/c18-12-6-8-13(9-7-12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyZWVYTNYDUCWMAR-OAHLLOKOSA-N
MW495.66 g/mol
LogP4.79
Rot. Bonds5

About N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide

N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (PubChem CID 2303100) has the molecular formula C17H15BrCl3N3OS and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
PubChem CID2303100
Molecular FormulaC17H15BrCl3N3OS
Molecular Weight495.66 g/mol
Exact Mass492.92
IUPAC NameN-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15BrCl3N3OS/c18-12-6-8-13(9-7-12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyZWVYTNYDUCWMAR-OAHLLOKOSA-N
XLogP4.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.79
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'}

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Related Compounds

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
CID 99662544
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 3993030
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
CID 35580447
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
CID 98297050
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The IUPAC name of N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (CID 2303100) is N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The canonical SMILES for N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The InChIKey is ZWVYTNYDUCWMAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15BrCl3N3OS/c18-12-6-8-13(9-7-12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide has a molecular weight of 495.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is sourced from PubChem (CID 2303100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).