ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate

C25H34N2O3S — CID 22157128

IUPACethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate
SMILESCCOC(=O)N(C(=S)NC(C)C)c1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C25H34N2O3S/c1-8-29-25(28)27(24(31)26-18(6)7)23-21(16(2)3)14-20(15-22(23)17(4)5)30-19-12-10-9-11-13-19/h9-18H,8H2,1-7H3,(H,26,31)
InChIKeyFYEXJQSRSNANEG-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.97
Rot. Bonds7

About ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate

ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate (PubChem CID 22157128) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate.

Molecular Properties

Compound Nameethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate
PubChem CID22157128
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Nameethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate
SMILESCCOC(=O)N(C(=S)NC(C)C)c1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C25H34N2O3S/c1-8-29-25(28)27(24(31)26-18(6)7)23-21(16(2)3)14-20(15-22(23)17(4)5)30-19-12-10-9-11-13-19/h9-18H,8H2,1-7H3,(H,26,31)
InChIKeyFYEXJQSRSNANEG-UHFFFAOYSA-N
XLogP6.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
CID 178072113
4-phenoxy-2,6-di(propan-2-yl)benzamide
CID 174677959
1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
CID 3034380
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate
CID 54547701
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
N-[(2R)-butan-2-yl]-2-(4-phenoxyphenoxy)acetamide
CID 7611072
oxophosphanium;phenoxybenzene
CID 161329594

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate?
The IUPAC name of ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate (CID 22157128) is ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate.
What is the SMILES notation for ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate?
The canonical SMILES for ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate is CCOC(=O)N(C(=S)NC(C)C)c1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C.
What is the InChIKey of ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate?
The InChIKey is FYEXJQSRSNANEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-8-29-25(28)27(24(31)26-18(6)7)23-21(16(2)3)14-20(15-22(23)17(4)5)30-19-12-10-9-11-13-19/h9-18H,8H2,1-7H3,(H,26,31).
What are the key properties of ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate?
ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate has a molecular weight of 442.63 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate is sourced from PubChem (CID 22157128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).