ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate

C12H13BrCl3N3O2S — CID 2282704

IUPACethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3O2S/c1-2-21-11(20)19-9(12(14,15)16)18-10(22)17-8-6-4-3-5-7(8)13/h3-6,9H,2H2,1H3,(H,19,20)(H2,17,18,22)/t9-/m1/s1
InChIKeyNXXQKZWDSKDXTQ-SECBINFHSA-N
MW449.59 g/mol
LogP4.18
Rot. Bonds4

About ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate

ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (PubChem CID 2282704) has the molecular formula C12H13BrCl3N3O2S and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
PubChem CID2282704
Molecular FormulaC12H13BrCl3N3O2S
Molecular Weight449.59 g/mol
Exact Mass446.90
IUPAC Nameethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3O2S/c1-2-21-11(20)19-9(12(14,15)16)18-10(22)17-8-6-4-3-5-7(8)13/h3-6,9H,2H2,1H3,(H,19,20)(H2,17,18,22)/t9-/m1/s1
InChIKeyNXXQKZWDSKDXTQ-SECBINFHSA-N
XLogP4.18
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
CID 5154313
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (CID 2282704) is ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is CCOC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The InChIKey is NXXQKZWDSKDXTQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrCl3N3O2S/c1-2-21-11(20)19-9(12(14,15)16)18-10(22)17-8-6-4-3-5-7(8)13/h3-6,9H,2H2,1H3,(H,19,20)(H2,17,18,22)/t9-/m1/s1.
What are the key properties of ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 2282704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).