ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate

C13H16N4O2S — CID 10517757

IUPACethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1nn(Cc2ccccc2)/c(=N/C)s1
InChIInChI=1S/C13H16N4O2S/c1-3-19-13(18)15-11-16-17(12(14-2)20-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16,18)/b14-12-
InChIKeyZBQVYGUQYCVLKQ-OWBHPGMISA-N
MW292.36 g/mol
LogP2.09
Rot. Bonds4

About ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate

ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 10517757) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID10517757
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1nn(Cc2ccccc2)/c(=N/C)s1
InChIInChI=1S/C13H16N4O2S/c1-3-19-13(18)15-11-16-17(12(14-2)20-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16,18)/b14-12-
InChIKeyZBQVYGUQYCVLKQ-OWBHPGMISA-N
XLogP2.09
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)benzamide
CID 10711113
ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 86872439
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
CID 46220733
ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 112763429
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
ethyl N-(5-amino-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 58911903
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate
CID 177410049
ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
CID 55735451
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate (CID 10517757) is ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate is CCOC(=O)Nc1nn(Cc2ccccc2)/c(=N/C)s1.
What is the InChIKey of ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is ZBQVYGUQYCVLKQ-OWBHPGMISA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-19-13(18)15-11-16-17(12(14-2)20-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16,18)/b14-12-.
What are the key properties of ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate?
ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 292.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 10517757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).