2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide

C14H19N3O2S — CID 17354115

IUPAC2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12(19)17-13(20)16-10-8-6-5-7-9(10)11(18)15-4/h5-8H,1-4H3,(H,15,18)(H2,16,17,19,20)
InChIKeyQRVQSTHZVWIORE-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.91
Rot. Bonds2

About 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide

2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide (PubChem CID 17354115) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide
PubChem CID17354115
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12(19)17-13(20)16-10-8-6-5-7-9(10)11(18)15-4/h5-8H,1-4H3,(H,15,18)(H2,16,17,19,20)
InChIKeyQRVQSTHZVWIORE-UHFFFAOYSA-N
XLogP1.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.91
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-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
2-(2-methoxypropanoylamino)-N-methylbenzamide
CID 47302363
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4936533
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17354102

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide?
The IUPAC name of 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide (CID 17354115) is 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide is CNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide?
The InChIKey is QRVQSTHZVWIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)12(19)17-13(20)16-10-8-6-5-7-9(10)11(18)15-4/h5-8H,1-4H3,(H,15,18)(H2,16,17,19,20).
What are the key properties of 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide?
2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide has a molecular weight of 293.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide is sourced from PubChem (CID 17354115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).