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

C17H15BrCl3N3OS — CID 2887197

IUPACN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15BrCl3N3OS/c18-12-8-4-5-9-13(12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26)
InChIKeyQCQWBUXUOOJRCB-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.79
Rot. Bonds5

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

N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (PubChem CID 2887197) has the molecular formula C17H15BrCl3N3OS and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
PubChem CID2887197
Molecular FormulaC17H15BrCl3N3OS
Molecular Weight495.66 g/mol
Exact Mass492.92
IUPAC NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15BrCl3N3OS/c18-12-8-4-5-9-13(12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26)
InChIKeyQCQWBUXUOOJRCB-UHFFFAOYSA-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

N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
CID 5154313
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
CID 99662544
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4510863

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (CID 2887197) is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The canonical SMILES for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The InChIKey is QCQWBUXUOOJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl3N3OS/c18-12-8-4-5-9-13(12)22-16(26)24-15(17(19,20)21)23-14(25)10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,23,25)(H2,22,24,26).
What are the key properties of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
N-[1-[(2-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-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is sourced from PubChem (CID 2887197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).