1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea

C25H23F2N3O3S — CID 155373228

IUPAC1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
SMILESCC(C)(C)NC(=O)NSc1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C25H23F2N3O3S/c1-25(2,3)29-24(31)30-34-22-13-16(15-28)7-12-21(22)32-20-6-4-5-18(14-20)17-8-10-19(11-9-17)33-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)
InChIKeyIYRMEHJDTSWMTD-UHFFFAOYSA-N
MW483.54 g/mol
LogP6.72
Rot. Bonds7

About 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea

1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea (PubChem CID 155373228) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
PubChem CID155373228
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
SMILESCC(C)(C)NC(=O)NSc1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C25H23F2N3O3S/c1-25(2,3)29-24(31)30-34-22-13-16(15-28)7-12-21(22)32-20-6-4-5-18(14-20)17-8-10-19(11-9-17)33-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)
InChIKeyIYRMEHJDTSWMTD-UHFFFAOYSA-N
XLogP6.72
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 158947361
4-[3-[4-cyano-2-(4,4-dimethyl-2-oxopentyl)sulfonylphenoxy]phenyl]-N,N-dimethylbenzamide;4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 160642827
3-(difluoromethoxy)benzonitrile
CID 2736988
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
2-[4-(4-cyanophenyl)phenoxy]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 7670294
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 156599982

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea?
The IUPAC name of 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea (CID 155373228) is 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea.
What is the SMILES notation for 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea?
The canonical SMILES for 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea is CC(C)(C)NC(=O)NSc1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea?
The InChIKey is IYRMEHJDTSWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-25(2,3)29-24(31)30-34-22-13-16(15-28)7-12-21(22)32-20-6-4-5-18(14-20)17-8-10-19(11-9-17)33-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31).
What are the key properties of 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea?
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea has a molecular weight of 483.54 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea is sourced from PubChem (CID 155373228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).