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

C15H20N4S — CID 135461617

IUPAC5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CC/N=C1/NN=C(c2cc(C)n(CC=C)c2C)CS1
InChIInChI=1S/C15H20N4S/c1-5-7-16-15-18-17-14(10-20-15)13-9-11(3)19(8-6-2)12(13)4/h5-6,9H,1-2,7-8,10H2,3-4H3,(H,16,18)
InChIKeyGPIZMQWWXHGSLB-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.87
Rot. Bonds5

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

5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135461617) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135461617
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CC/N=C1/NN=C(c2cc(C)n(CC=C)c2C)CS1
InChIInChI=1S/C15H20N4S/c1-5-7-16-15-18-17-14(10-20-15)13-9-11(3)19(8-6-2)12(13)4/h5-6,9H,1-2,7-8,10H2,3-4H3,(H,16,18)
InChIKeyGPIZMQWWXHGSLB-UHFFFAOYSA-N
XLogP2.87
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.87
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 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135461617) is 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CC/N=C1/NN=C(c2cc(C)n(CC=C)c2C)CS1.
What is the InChIKey of 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is GPIZMQWWXHGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-5-7-16-15-18-17-14(10-20-15)13-9-11(3)19(8-6-2)12(13)4/h5-6,9H,1-2,7-8,10H2,3-4H3,(H,16,18).
What are the key properties of 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 288.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135461617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).