3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide

C16H25NOS — CID 854751

IUPAC3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H25NOS/c1-15(2,3)11-8-10(14(19)17-7)9-12(13(11)18)16(4,5)6/h8-9,18H,1-7H3,(H,17,19)
InChIKeyXSEJCTGNSABCOW-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.88
Rot. Bonds1

About 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide

3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide (PubChem CID 854751) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
PubChem CID854751
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H25NOS/c1-15(2,3)11-8-10(14(19)17-7)9-12(13(11)18)16(4,5)6/h8-9,18H,1-7H3,(H,17,19)
InChIKeyXSEJCTGNSABCOW-UHFFFAOYSA-N
XLogP3.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.88
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 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide (CID 854751) is 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide is CNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide?
The InChIKey is XSEJCTGNSABCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)11-8-10(14(19)17-7)9-12(13(11)18)16(4,5)6/h8-9,18H,1-7H3,(H,17,19).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide?
3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide has a molecular weight of 279.45 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide is sourced from PubChem (CID 854751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).