1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea

C11H14F2N2O2S — CID 87656202

IUPAC1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)Nc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H14F2N2O2S/c1-11(2,3)15(18)10(17)14-6-4-7(12)9(16)8(13)5-6/h4-5,16,18H,1-3H3,(H,14,17)
InChIKeyNVPDJVXRKQCKHN-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.15
Rot. Bonds1

About 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea

1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea (PubChem CID 87656202) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea
PubChem CID87656202
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)Nc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H14F2N2O2S/c1-11(2,3)15(18)10(17)14-6-4-7(12)9(16)8(13)5-6/h4-5,16,18H,1-3H3,(H,14,17)
InChIKeyNVPDJVXRKQCKHN-UHFFFAOYSA-N
XLogP3.15
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea (CID 87656202) is 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea is CC(C)(C)N(S)C(=O)Nc1cc(F)c(O)c(F)c1.
What is the InChIKey of 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea?
The InChIKey is NVPDJVXRKQCKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-11(2,3)15(18)10(17)14-6-4-7(12)9(16)8(13)5-6/h4-5,16,18H,1-3H3,(H,14,17).
What are the key properties of 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea?
1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea has a molecular weight of 276.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87656202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).