4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide

C22H21NOS — CID 20986191

IUPAC4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C22H21NOS/c1-22(2,17-6-4-3-5-7-17)18-10-14-20(15-11-18)24-19-12-8-16(9-13-19)21(23)25/h3-15H,1-2H3,(H2,23,25)
InChIKeyVCHTUTUPAACALT-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.44
Rot. Bonds5

About 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide

4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide (PubChem CID 20986191) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide
PubChem CID20986191
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C22H21NOS/c1-22(2,17-6-4-3-5-7-17)18-10-14-20(15-11-18)24-19-12-8-16(9-13-19)21(23)25/h3-15H,1-2H3,(H2,23,25)
InChIKeyVCHTUTUPAACALT-UHFFFAOYSA-N
XLogP5.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]methanone
CID 90444002
triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride
CID 169426235
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione
CID 12030861
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181
2-phenylpropan-2-ylbenzene
CID 13065
ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
CID 122365396

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide?
The IUPAC name of 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide (CID 20986191) is 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide?
The canonical SMILES for 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide is CC(C)(c1ccccc1)c1ccc(Oc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide?
The InChIKey is VCHTUTUPAACALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c1-22(2,17-6-4-3-5-7-17)18-10-14-20(15-11-18)24-19-12-8-16(9-13-19)21(23)25/h3-15H,1-2H3,(H2,23,25).
What are the key properties of 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide?
4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide has a molecular weight of 347.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide is sourced from PubChem (CID 20986191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).