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

C27H34N2OS — CID 57324435

IUPAC1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cc(Oc2cccc3ccccc23)cc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C27H34N2OS/c1-17(2)22-15-20(30-24-14-10-12-19-11-8-9-13-21(19)24)16-23(18(3)4)25(22)28-26(31)29-27(5,6)7/h8-18H,1-7H3,(H2,28,29,31)
InChIKeyXNQOAQRYQMEWIO-UHFFFAOYSA-N
MW434.65 g/mol
LogP7.96
Rot. Bonds5

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

1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea (PubChem CID 57324435) has the molecular formula C27H34N2OS and a molecular weight of 434.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea
PubChem CID57324435
Molecular FormulaC27H34N2OS
Molecular Weight434.65 g/mol
Exact Mass434.24
IUPAC Name1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cc(Oc2cccc3ccccc23)cc(C(C)C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C27H34N2OS/c1-17(2)22-15-20(30-24-14-10-12-19-11-8-9-13-21(19)24)16-23(18(3)4)25(22)28-26(31)29-27(5,6)7/h8-18H,1-7H3,(H2,28,29,31)
InChIKeyXNQOAQRYQMEWIO-UHFFFAOYSA-N
XLogP7.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 57.96
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

Diafenthiuron
CID 3034380
N-[2,6-Bis(1-methylethyl)-4-phenoxyphenyl]thiourea
CID 15753006
N-(4-sec-butylphenyl)-N'-(4-methoxy-2-methylphenyl)thiourea
CID 2957171
N-[4-[5-(phenylcarbamoylamino)naphthalen-1-yl]oxyphenyl]acetamide
CID 162653939
1-(4-Ethoxyphenyl)-3-naphthalen-1-ylthiourea
CID 15502790
1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]-3-naphthalen-1-ylthiourea
CID 1820690
2,2,4-Trimethyl-6-(naphthalen-1-ylmethoxy)-1,2,3,4-tetrahydroquinoline
CID 4596738
urea, N-[2,6-bis(1-methylethyl)-4-phenoxyphenyl]-N'-(1,1-dimethylethyl)-
CID 24820187
1-(4-Methoxyphenyl)-3-(naphthalen-2-yl)thiourea
CID 20414882
[(4-Ethoxyphenyl)amino]({4-[4-({[(4-ethoxyphenyl)amino]thioxomethyl}amino)-3-methylphenyl]-2-methylphenyl}amino)methane-1-thione
CID 3000835
N-(4-Methoxy-1-naphthyl)-N'-methylthiourea
CID 3003857
1-Tert-butyl-3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenoxy]phenyl]thiourea
CID 20488460

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea (CID 57324435) is 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea is CC(C)c1cc(Oc2cccc3ccccc23)cc(C(C)C)c1NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea?
The InChIKey is XNQOAQRYQMEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2OS/c1-17(2)22-15-20(30-24-14-10-12-19-11-8-9-13-21(19)24)16-23(18(3)4)25(22)28-26(31)29-27(5,6)7/h8-18H,1-7H3,(H2,28,29,31).
What are the key properties of 1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea?
1-tert-butyl-3-[4-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea has a molecular weight of 434.65 g/mol, XLogP of 7.96, 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-naphthalen-1-yloxy-2,6-di(propan-2-yl)phenyl]thiourea is sourced from PubChem (CID 57324435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).