2,4-ditert-butyl-3-hydroxybenzenecarbothioamide

C15H23NOS — CID 87957925

IUPAC2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
SMILESCC(C)(C)c1ccc(C(N)=S)c(C(C)(C)C)c1O
InChIInChI=1S/C15H23NOS/c1-14(2,3)10-8-7-9(13(16)18)11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18)
InChIKeySDRQLDIIKUJHBM-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.62
Rot. Bonds1

About 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide

2,4-ditert-butyl-3-hydroxybenzenecarbothioamide (PubChem CID 87957925) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide.

Molecular Properties

Compound Name2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
PubChem CID87957925
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
SMILESCC(C)(C)c1ccc(C(N)=S)c(C(C)(C)C)c1O
InChIInChI=1S/C15H23NOS/c1-14(2,3)10-8-7-9(13(16)18)11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18)
InChIKeySDRQLDIIKUJHBM-UHFFFAOYSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide?
The IUPAC name of 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide (CID 87957925) is 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide.
What is the SMILES notation for 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide?
The canonical SMILES for 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide is CC(C)(C)c1ccc(C(N)=S)c(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide?
The InChIKey is SDRQLDIIKUJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-14(2,3)10-8-7-9(13(16)18)11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18).
What are the key properties of 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide?
2,4-ditert-butyl-3-hydroxybenzenecarbothioamide has a molecular weight of 265.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3-hydroxybenzenecarbothioamide is sourced from PubChem (CID 87957925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).