4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide

C20H26N2OS — CID 88874513

IUPAC4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide
SMILESC=C/C(C)=C(\C=C)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2OS/c1-7-14(3)15(8-2)13-21-19(24)22-18(23)16-9-11-17(12-10-16)20(4,5)6/h7-12H,1-2,13H2,3-6H3,(H2,21,22,23,24)/b15-14+
InChIKeyUAAGQXAOVOWDMJ-CCEZHUSRSA-N
MW342.51 g/mol
LogP4.28
Rot. Bonds5

About 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide

4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide (PubChem CID 88874513) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide
PubChem CID88874513
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide
SMILESC=C/C(C)=C(\C=C)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2OS/c1-7-14(3)15(8-2)13-21-19(24)22-18(23)16-9-11-17(12-10-16)20(4,5)6/h7-12H,1-2,13H2,3-6H3,(H2,21,22,23,24)/b15-14+
InChIKeyUAAGQXAOVOWDMJ-CCEZHUSRSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(2-methylpropylcarbamothioyl)benzamide
CID 18823141
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
4-tert-butyl-N-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 27743223
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide (CID 88874513) is 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide is C=C/C(C)=C(\C=C)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide?
The InChIKey is UAAGQXAOVOWDMJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-7-14(3)15(8-2)13-21-19(24)22-18(23)16-9-11-17(12-10-16)20(4,5)6/h7-12H,1-2,13H2,3-6H3,(H2,21,22,23,24)/b15-14+.
What are the key properties of 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide has a molecular weight of 342.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(2E)-2-ethenyl-3-methylpenta-2,4-dienyl]carbamothioyl]benzamide is sourced from PubChem (CID 88874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).