ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate

C15H17N3O3S2 — CID 53326794

IUPACethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(NC(=S)NC(=O)c2ccccc2)=NC1C
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyMZPBECCLKHKXBO-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate

ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 53326794) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID53326794
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(NC(=S)NC(=O)c2ccccc2)=NC1C
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyMZPBECCLKHKXBO-UHFFFAOYSA-N
XLogP1.71
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
N-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 126619395
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 53326794) is ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(NC(=S)NC(=O)c2ccccc2)=NC1C.
What is the InChIKey of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is MZPBECCLKHKXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,16,17,18,19,22).
What are the key properties of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53326794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).