N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

C20H23N3O2S — CID 979162

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(24)21-19(26)23-17-11-9-16(10-12-17)22-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,22,25)(H2,21,23,24,26)
InChIKeyRLMROTPNCSNFIQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.07
Rot. Bonds3

About N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (PubChem CID 979162) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
PubChem CID979162
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(24)21-19(26)23-17-11-9-16(10-12-17)22-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,22,25)(H2,21,23,24,26)
InChIKeyRLMROTPNCSNFIQ-UHFFFAOYSA-N
XLogP4.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.07
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

N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 4659447
4-tert-butyl-N-[4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164225
N-[(4-acetamidophenyl)carbamoyl]-4-tert-butylbenzamide
CID 70307077
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (CID 979162) is N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The InChIKey is RLMROTPNCSNFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(24)21-19(26)23-17-11-9-16(10-12-17)22-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,22,25)(H2,21,23,24,26).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 979162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).