1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea

C23H32N2OS — CID 3034380

IUPAC1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
InChIKeyWOWBFOBYOAGEEA-UHFFFAOYSA-N
MW384.59 g/mol
LogP6.81
Rot. Bonds5

About 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea

1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea (PubChem CID 3034380) has the molecular formula C23H32N2OS and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
PubChem CID3034380
Molecular FormulaC23H32N2OS
Molecular Weight384.59 g/mol
Exact Mass384.22
IUPAC Name1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
InChIKeyWOWBFOBYOAGEEA-UHFFFAOYSA-N
XLogP6.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea
CID 57324435
ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
CID 178072113
1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea
CID 19979380
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
CID 100582169
4-phenoxy-2,6-di(propan-2-yl)benzamide
CID 174677959
1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
CID 134097370
phenoxybenzene;propane-2,2-diol
CID 174556232
ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate
CID 22157128
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197438
methyl N-(2-cyclopentyl-4-phenoxy-6-propan-2-ylphenyl)-N'-propan-2-ylcarbamimidothioate
CID 22160915

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea (CID 3034380) is 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea is CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea?
The InChIKey is WOWBFOBYOAGEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27).
What are the key properties of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea?
1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea has a molecular weight of 384.59 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea is sourced from PubChem (CID 3034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).