N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide

C16H13BrCl3N3OS — CID 1101114

IUPACN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
SMILESO=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H13BrCl3N3OS/c17-11-7-4-8-12(9-11)21-15(25)23-14(16(18,19)20)22-13(24)10-5-2-1-3-6-10/h1-9,14H,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyWBHLXGHICMWROK-AWEZNQCLSA-N
MW481.63 g/mol
LogP4.86
Rot. Bonds4

About N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide

N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide (PubChem CID 1101114) has the molecular formula C16H13BrCl3N3OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
PubChem CID1101114
Molecular FormulaC16H13BrCl3N3OS
Molecular Weight481.63 g/mol
Exact Mass478.90
IUPAC NameN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
SMILESO=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H13BrCl3N3OS/c17-11-7-4-8-12(9-11)21-15(25)23-14(16(18,19)20)22-13(24)10-5-2-1-3-6-10/h1-9,14H,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyWBHLXGHICMWROK-AWEZNQCLSA-N
XLogP4.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.86
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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 2259904
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide?
The IUPAC name of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide (CID 1101114) is N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide?
The InChIKey is WBHLXGHICMWROK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13BrCl3N3OS/c17-11-7-4-8-12(9-11)21-15(25)23-14(16(18,19)20)22-13(24)10-5-2-1-3-6-10/h1-9,14H,(H,22,24)(H2,21,23,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide?
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide has a molecular weight of 481.63 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide is sourced from PubChem (CID 1101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).