4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

C23H29N3O2S — CID 46760696

IUPAC4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-23(2,3)18-11-9-17(10-12-18)21(28)25-22(29)24-19-13-6-16(7-14-19)8-15-20(27)26(4)5/h6-7,9-14H,8,15H2,1-5H3,(H2,24,25,28,29)
InChIKeyVWIJIQFUUJOTFG-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.13
Rot. Bonds5

About 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 46760696) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID46760696
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-23(2,3)18-11-9-17(10-12-18)21(28)25-22(29)24-19-13-6-16(7-14-19)8-15-20(27)26(4)5/h6-7,9-14H,8,15H2,1-5H3,(H2,24,25,28,29)
InChIKeyVWIJIQFUUJOTFG-UHFFFAOYSA-N
XLogP4.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 46760697
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 46760710
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54791440
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 46760696) is 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is VWIJIQFUUJOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-23(2,3)18-11-9-17(10-12-18)21(28)25-22(29)24-19-13-6-16(7-14-19)8-15-20(27)26(4)5/h6-7,9-14H,8,15H2,1-5H3,(H2,24,25,28,29).
What are the key properties of 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 411.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).