1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C21H23F3N4O3S — CID 167348188

IUPAC1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=NC#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-13(2)17-6-5-7-18(14(3)4)19(17)27-20(29)28-32(30,26-12-25)16-10-8-15(9-11-16)31-21(22,23)24/h5-11,13-14H,1-4H3,(H2,26,27,28,29,30)
InChIKeyJGPZWJZMAVNEGG-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.88
Rot. Bonds6

About 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 167348188) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID167348188
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=NC#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-13(2)17-6-5-7-18(14(3)4)19(17)27-20(29)28-32(30,26-12-25)16-10-8-15(9-11-16)31-21(22,23)24/h5-11,13-14H,1-4H3,(H2,26,27,28,29,30)
InChIKeyJGPZWJZMAVNEGG-UHFFFAOYSA-N
XLogP5.88
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404390
1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490231
1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
CID 18461733
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
CID 175753187
CID 175753187
1-(2-methyl-6-propan-2-ylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817685
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
1-[2,6-di(propan-2-yl)phenyl]-3-pyridazin-3-ylsulfonylurea
CID 155068943

Frequently Asked Questions

What is the IUPAC name of 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 167348188) is 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=NC#N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JGPZWJZMAVNEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-13(2)17-6-5-7-18(14(3)4)19(17)27-20(29)28-32(30,26-12-25)16-10-8-15(9-11-16)31-21(22,23)24/h5-11,13-14H,1-4H3,(H2,26,27,28,29,30).
What are the key properties of 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 468.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-cyano-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 167348188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).