tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate

C23H23BrF3N3O4S2 — CID 59394890

IUPACtert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCON1C(=S)NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C1=S
InChIInChI=1S/C23H23BrF3N3O4S2/c1-21(2,3)34-20(31)28-11-12-32-30-18(35)22(29-19(30)36,15-5-4-6-16(24)13-15)14-7-9-17(10-8-14)33-23(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)(H,29,36)
InChIKeyIOWZCPBIBSSYSQ-UHFFFAOYSA-N
MW606.49 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate

tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate (PubChem CID 59394890) has the molecular formula C23H23BrF3N3O4S2 and a molecular weight of 606.49 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate
PubChem CID59394890
Molecular FormulaC23H23BrF3N3O4S2
Molecular Weight606.49 g/mol
Exact Mass605.03
IUPAC Nametert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCON1C(=S)NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C1=S
InChIInChI=1S/C23H23BrF3N3O4S2/c1-21(2,3)34-20(31)28-11-12-32-30-18(35)22(29-19(30)36,15-5-4-6-16(24)13-15)14-7-9-17(10-8-14)33-23(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)(H,29,36)
InChIKeyIOWZCPBIBSSYSQ-UHFFFAOYSA-N
XLogP5.57
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione
CID 89041297
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
ethane;N-[3-[5-imino-1-propyl-2-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]phenyl]propanamide
CID 143261477
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate
CID 86732561
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate (CID 59394890) is tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCON1C(=S)NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C1=S.
What is the InChIKey of tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate?
The InChIKey is IOWZCPBIBSSYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3O4S2/c1-21(2,3)34-20(31)28-11-12-32-30-18(35)22(29-19(30)36,15-5-4-6-16(24)13-15)14-7-9-17(10-8-14)33-23(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)(H,29,36).
What are the key properties of tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate?
tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate has a molecular weight of 606.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3-bromophenyl)-2,5-bis(sulfanylidene)-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]oxyethyl]carbamate is sourced from PubChem (CID 59394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).