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

C21H17BrCl3N3OS — CID 2259904

IUPACN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17BrCl3N3OS/c22-15-8-4-9-16(12-15)26-20(30)28-19(21(23,24)25)27-18(29)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,19H,11H2,(H,27,29)(H2,26,28,30)/t19-/m0/s1
InChIKeyGBBBEJHFRCWUIR-IBGZPJMESA-N
MW545.72 g/mol
LogP5.94
Rot. Bonds5

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

N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide (PubChem CID 2259904) has the molecular formula C21H17BrCl3N3OS and a molecular weight of 545.72 g/mol. Its IUPAC name is N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
PubChem CID2259904
Molecular FormulaC21H17BrCl3N3OS
Molecular Weight545.72 g/mol
Exact Mass542.93
IUPAC NameN-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17BrCl3N3OS/c22-15-8-4-9-16(12-15)26-20(30)28-19(21(23,24)25)27-18(29)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,19H,11H2,(H,27,29)(H2,26,28,30)/t19-/m0/s1
InChIKeyGBBBEJHFRCWUIR-IBGZPJMESA-N
XLogP5.94
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.94
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-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 9499773
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide (CID 2259904) is N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?
The InChIKey is GBBBEJHFRCWUIR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17BrCl3N3OS/c22-15-8-4-9-16(12-15)26-20(30)28-19(21(23,24)25)27-18(29)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,19H,11H2,(H,27,29)(H2,26,28,30)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide?
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide has a molecular weight of 545.72 g/mol, XLogP of 5.94, 5 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]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 2259904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).