N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine

C18H19N3OS — CID 4149975

IUPACN-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)cc1
InChIInChI=1S/C18H19N3OS/c1-21-18(19-12-14-6-4-3-5-7-14)23-13-17(20-21)15-8-10-16(22-2)11-9-15/h3-11H,12-13H2,1-2H3/b19-18-
InChIKeyMUFYHTGUVQFKAV-HNENSFHCSA-N
MW325.44 g/mol
LogP3.63
Rot. Bonds4

About N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine

N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 4149975) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID4149975
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)cc1
InChIInChI=1S/C18H19N3OS/c1-21-18(19-12-14-6-4-3-5-7-14)23-13-17(20-21)15-8-10-16(22-2)11-9-15/h3-11H,12-13H2,1-2H3/b19-18-
InChIKeyMUFYHTGUVQFKAV-HNENSFHCSA-N
XLogP3.63
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (CID 4149975) is N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)cc1.
What is the InChIKey of N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is MUFYHTGUVQFKAV-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-21-18(19-12-14-6-4-3-5-7-14)23-13-17(20-21)15-8-10-16(22-2)11-9-15/h3-11H,12-13H2,1-2H3/b19-18-.
What are the key properties of N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 325.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-methoxyphenyl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 4149975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).