2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide

C16H11BrCl5N3OS — CID 2506492

IUPAC2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C16H11BrCl5N3OS/c17-9-5-2-1-4-8(9)13(26)24-14(16(20,21)22)25-15(27)23-12-10(18)6-3-7-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)/t14-/m1/s1
InChIKeyOSVLASPSNDKFJV-CQSZACIVSA-N
MW550.52 g/mol
LogP6.17
Rot. Bonds4

About 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide

2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2506492) has the molecular formula C16H11BrCl5N3OS and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2506492
Molecular FormulaC16H11BrCl5N3OS
Molecular Weight550.52 g/mol
Exact Mass546.82
IUPAC Name2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C16H11BrCl5N3OS/c17-9-5-2-1-4-8(9)13(26)24-14(16(20,21)22)25-15(27)23-12-10(18)6-3-7-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)/t14-/m1/s1
InChIKeyOSVLASPSNDKFJV-CQSZACIVSA-N
XLogP6.17
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 56.17
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 2506492) is 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is OSVLASPSNDKFJV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H11BrCl5N3OS/c17-9-5-2-1-4-8(9)13(26)24-14(16(20,21)22)25-15(27)23-12-10(18)6-3-7-11(12)19/h1-7,14H,(H,24,26)(H2,23,25,27)/t14-/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide?
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 550.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2506492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).