5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

C19H25ClN4S — CID 135519872

IUPAC5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCC/N=C1/NN=C(c2cc(C)n(CCc3ccccc3)c2C)CS1.Cl
InChIInChI=1S/C19H24N4S.ClH/c1-4-20-19-22-21-18(13-24-19)17-12-14(2)23(15(17)3)11-10-16-8-6-5-7-9-16;/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22);1H
InChIKeyWSXRQKBBUVDHNE-UHFFFAOYSA-N
MW376.96 g/mol
LogP4.19
Rot. Bonds5

About 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135519872) has the molecular formula C19H25ClN4S and a molecular weight of 376.96 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135519872
Molecular FormulaC19H25ClN4S
Molecular Weight376.96 g/mol
Exact Mass376.15
IUPAC Name5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCC/N=C1/NN=C(c2cc(C)n(CCc3ccccc3)c2C)CS1.Cl
InChIInChI=1S/C19H24N4S.ClH/c1-4-20-19-22-21-18(13-24-19)17-12-14(2)23(15(17)3)11-10-16-8-6-5-7-9-16;/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22);1H
InChIKeyWSXRQKBBUVDHNE-UHFFFAOYSA-N
XLogP4.19
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135519872) is 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is CC/N=C1/NN=C(c2cc(C)n(CCc3ccccc3)c2C)CS1.Cl.
What is the InChIKey of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is WSXRQKBBUVDHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.ClH/c1-4-20-19-22-21-18(13-24-19)17-12-14(2)23(15(17)3)11-10-16-8-6-5-7-9-16;/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22);1H.
What are the key properties of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 376.96 g/mol, XLogP of 4.19, 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-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135519872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).