4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

C22H27N3O2S — CID 46760825

IUPAC4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O2S/c1-6-19(26)23-17-8-7-9-18(14(17)2)24-21(28)25-20(27)15-10-12-16(13-11-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,26)(H2,24,25,27,28)
InChIKeySHUBNZVSAVYLSD-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.77
Rot. Bonds4

About 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760825) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760825
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O2S/c1-6-19(26)23-17-8-7-9-18(14(17)2)24-21(28)25-20(27)15-10-12-16(13-11-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,26)(H2,24,25,27,28)
InChIKeySHUBNZVSAVYLSD-UHFFFAOYSA-N
XLogP4.77
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46760893
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760825) is 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is SHUBNZVSAVYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-6-19(26)23-17-8-7-9-18(14(17)2)24-21(28)25-20(27)15-10-12-16(13-11-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).