N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H22N4S — CID 135519882

IUPACN-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/Cc3ccccc3)SC2)c1C
InChIInChI=1S/C19H22N4S/c1-4-10-23-14(2)11-17(15(23)3)18-13-24-19(22-21-18)20-12-16-8-6-5-7-9-16/h4-9,11H,1,10,12-13H2,2-3H3,(H,20,22)
InChIKeyLJLCBNTWMCUTPX-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.89
Rot. Bonds5

About N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135519882) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135519882
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC NameN-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/Cc3ccccc3)SC2)c1C
InChIInChI=1S/C19H22N4S/c1-4-10-23-14(2)11-17(15(23)3)18-13-24-19(22-21-18)20-12-16-8-6-5-7-9-16/h4-9,11H,1,10,12-13H2,2-3H3,(H,20,22)
InChIKeyLJLCBNTWMCUTPX-UHFFFAOYSA-N
XLogP3.89
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135519882) is N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CCn1c(C)cc(C2=NN/C(=N/Cc3ccccc3)SC2)c1C.
What is the InChIKey of N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is LJLCBNTWMCUTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-4-10-23-14(2)11-17(15(23)3)18-13-24-19(22-21-18)20-12-16-8-6-5-7-9-16/h4-9,11H,1,10,12-13H2,2-3H3,(H,20,22).
What are the key properties of N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 338.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).