[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate

C18H16BrF3N2O2S — CID 57302650

IUPAC[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(=S)Nc1cccc(OC(=O)N(CCBr)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16BrF3N2O2S/c1-12(27)23-14-5-3-7-16(11-14)26-17(25)24(9-8-19)15-6-2-4-13(10-15)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)
InChIKeyOQQUSQVCILGONT-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.86
Rot. Bonds5

About [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate

[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 57302650) has the molecular formula C18H16BrF3N2O2S and a molecular weight of 461.30 g/mol. Its IUPAC name is [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID57302650
Molecular FormulaC18H16BrF3N2O2S
Molecular Weight461.30 g/mol
Exact Mass460.01
IUPAC Name[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(=S)Nc1cccc(OC(=O)N(CCBr)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16BrF3N2O2S/c1-12(27)23-14-5-3-7-16(11-14)26-17(25)24(9-8-19)15-6-2-4-13(10-15)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)
InChIKeyOQQUSQVCILGONT-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(ethanethioylamino)phenyl] N-(2-ethoxyethyl)-N-(3-methylphenyl)carbamate
CID 154324215
[3-(ethanethioylamino)phenyl] N-(2-methoxyethyl)-N-(4-methoxyphenyl)carbamate
CID 154117139
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
N-[2-(methanesulfonamido)ethyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113061471

Frequently Asked Questions

What is the IUPAC name of [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate (CID 57302650) is [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate is CC(=S)Nc1cccc(OC(=O)N(CCBr)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OQQUSQVCILGONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2S/c1-12(27)23-14-5-3-7-16(11-14)26-17(25)24(9-8-19)15-6-2-4-13(10-15)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27).
What are the key properties of [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate?
[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 461.30 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 57302650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).