4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide

C21H25N3OS — CID 88874643

IUPAC4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide
SMILESC/C=N/c1c(C)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3OS/c1-6-22-18-14(2)8-7-9-17(18)23-20(26)24-19(25)15-10-12-16(13-11-15)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)/b22-6+
InChIKeyGYMOKOYURVGSRK-GEVRCRHISA-N
MW367.52 g/mol
LogP5.14
Rot. Bonds3

About 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide (PubChem CID 88874643) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide
PubChem CID88874643
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide
SMILESC/C=N/c1c(C)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3OS/c1-6-22-18-14(2)8-7-9-17(18)23-20(26)24-19(25)15-10-12-16(13-11-15)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)/b22-6+
InChIKeyGYMOKOYURVGSRK-GEVRCRHISA-N
XLogP5.14
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
CID 53371904
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide (CID 88874643) is 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide is C/C=N/c1c(C)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide?
The InChIKey is GYMOKOYURVGSRK-GEVRCRHISA-N. The full InChI is InChI=1S/C21H25N3OS/c1-6-22-18-14(2)8-7-9-17(18)23-20(26)24-19(25)15-10-12-16(13-11-15)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)/b22-6+.
What are the key properties of 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 88874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).