N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide

C21H25N3O2S — CID 3719090

IUPACN-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide
SMILESCCN(CC(=O)Nc1c(C)cccc1C)C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O2S/c1-5-24(13-18(25)22-19-15(3)7-6-8-16(19)4)21(27)23-20(26)17-11-9-14(2)10-12-17/h6-12H,5,13H2,1-4H3,(H,22,25)(H,23,26,27)
InChIKeyIGHJNAQITSKULV-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.59
Rot. Bonds5

About N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide

N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide (PubChem CID 3719090) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide
PubChem CID3719090
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide
SMILESCCN(CC(=O)Nc1c(C)cccc1C)C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O2S/c1-5-24(13-18(25)22-19-15(3)7-6-8-16(19)4)21(27)23-20(26)17-11-9-14(2)10-12-17/h6-12H,5,13H2,1-4H3,(H,22,25)(H,23,26,27)
InChIKeyIGHJNAQITSKULV-UHFFFAOYSA-N
XLogP3.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.59
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

bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 113161843
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-hydroxy-2,2-diphenylacetamide
CID 167875350
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;formic acid
CID 166652856
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(2-methoxyethylamino)acetamide
CID 119803874
N-[cyclopropylmethyl(propyl)carbamothioyl]-4-methylbenzamide
CID 3816997
N-(2,6-dimethylphenyl)-2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 8793567
N-(2,6-dimethylphenyl)-2-[ethyl(2-fluoroethyl)amino]acetamide
CID 135223290
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-hydroxycyclopentane-1-carboxamide
CID 110015978
5-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 120636103

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide (CID 3719090) is N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide is CCN(CC(=O)Nc1c(C)cccc1C)C(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide?
The InChIKey is IGHJNAQITSKULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-5-24(13-18(25)22-19-15(3)7-6-8-16(19)4)21(27)23-20(26)17-11-9-14(2)10-12-17/h6-12H,5,13H2,1-4H3,(H,22,25)(H,23,26,27).
What are the key properties of N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide?
N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide has a molecular weight of 383.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylcarbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3719090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).