N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide

C20H23N3O2S — CID 17251764

IUPACN-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)17(24)21-14-9-11-15(12-10-14)22-19(26)23-18(25)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyAARVQJRBFIXQDR-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.11
Rot. Bonds3

About N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide

N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide (PubChem CID 17251764) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
PubChem CID17251764
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)17(24)21-14-9-11-15(12-10-14)22-19(26)23-18(25)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyAARVQJRBFIXQDR-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 4659447
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-(4-carbamothioylphenyl)-2-methylbenzamide
CID 24709642
2-methyl-N-[4-(propan-2-ylamino)phenyl]benzamide
CID 112979818
2-methyl-2-[4-[(2-methylbenzoyl)amino]phenyl]propanoic acid
CID 84587288

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide (CID 17251764) is N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The InChIKey is AARVQJRBFIXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-7-5-6-8-16(13)17(24)21-14-9-11-15(12-10-14)22-19(26)23-18(25)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide is sourced from PubChem (CID 17251764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).