4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide

C27H29N3O2S — CID 26164219

IUPAC4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H29N3O2S/c1-18-8-5-6-9-20(18)16-24(31)30-26(33)29-23-11-7-10-22(17-23)28-25(32)19-12-14-21(15-13-19)27(2,3)4/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,33)
InChIKeyAVSIZJILSRQISI-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.60
Rot. Bonds5

About 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide (PubChem CID 26164219) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
PubChem CID26164219
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H29N3O2S/c1-18-8-5-6-9-20(18)16-24(31)30-26(33)29-23-11-7-10-22(17-23)28-25(32)19-12-14-21(15-13-19)27(2,3)4/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,33)
InChIKeyAVSIZJILSRQISI-UHFFFAOYSA-N
XLogP5.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.60
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-tert-butyl-N-[4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164225
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164162
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26164149
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 26164336
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide (CID 26164219) is 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide is Cc1ccccc1CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is AVSIZJILSRQISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-8-5-6-9-20(18)16-24(31)30-26(33)29-23-11-7-10-22(17-23)28-25(32)19-12-14-21(15-13-19)27(2,3)4/h5-15,17H,16H2,1-4H3,(H,28,32)(H2,29,30,31,33).
What are the key properties of 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 459.62 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 26164219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).