N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H16N4O3S — CID 135439920

IUPACN-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCC/N=C1/NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1
InChIInChI=1S/C13H16N4O3S/c1-9-3-4-10(7-12(9)17(18)19)11-8-21-13(16-15-11)14-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyYMFKSFTZKWDEGN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.95
Rot. Bonds5

About N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135439920) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135439920
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCC/N=C1/NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1
InChIInChI=1S/C13H16N4O3S/c1-9-3-4-10(7-12(9)17(18)19)11-8-21-13(16-15-11)14-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyYMFKSFTZKWDEGN-UHFFFAOYSA-N
XLogP1.95
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135439920) is N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCC/N=C1/NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1.
What is the InChIKey of N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YMFKSFTZKWDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9-3-4-10(7-12(9)17(18)19)11-8-21-13(16-15-11)14-5-6-20-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 308.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(4-methyl-3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135439920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).