4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide

C22H28N2O2S — CID 5064069

IUPAC4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C22H28N2O2S/c1-21(2,3)15-9-7-14(8-10-15)19(26)24-20(27)23-17-13-16(22(4,5)6)11-12-18(17)25/h7-13,25H,1-6H3,(H2,23,24,26,27)
InChIKeyOIUUSVHCPWJHJC-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.11
Rot. Bonds2

About 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide (PubChem CID 5064069) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
PubChem CID5064069
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C22H28N2O2S/c1-21(2,3)15-9-7-14(8-10-15)19(26)24-20(27)23-17-13-16(22(4,5)6)11-12-18(17)25/h7-13,25H,1-6H3,(H2,23,24,26,27)
InChIKeyOIUUSVHCPWJHJC-UHFFFAOYSA-N
XLogP5.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide (CID 5064069) is 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The InChIKey is OIUUSVHCPWJHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-21(2,3)15-9-7-14(8-10-15)19(26)24-20(27)23-17-13-16(22(4,5)6)11-12-18(17)25/h7-13,25H,1-6H3,(H2,23,24,26,27).
What are the key properties of 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 5.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5064069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).