5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C22H28N4S — CID 135457247

IUPAC5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CCCCC3C)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H28N4S/c1-15-9-7-8-12-20(15)23-22-25-24-21(14-27-22)19-13-16(2)26(17(19)3)18-10-5-4-6-11-18/h4-6,10-11,13,15,20H,7-9,12,14H2,1-3H3,(H,23,25)
InChIKeyLCGBEPRTRWESGF-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.07
Rot. Bonds3

About 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135457247) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135457247
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CCCCC3C)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H28N4S/c1-15-9-7-8-12-20(15)23-22-25-24-21(14-27-22)19-13-16(2)26(17(19)3)18-10-5-4-6-11-18/h4-6,10-11,13,15,20H,7-9,12,14H2,1-3H3,(H,23,25)
InChIKeyLCGBEPRTRWESGF-UHFFFAOYSA-N
XLogP5.07
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135457247) is 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CCCCC3C)SC2)c(C)n1-c1ccccc1.
What is the InChIKey of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is LCGBEPRTRWESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-15-9-7-8-12-20(15)23-22-25-24-21(14-27-22)19-13-16(2)26(17(19)3)18-10-5-4-6-11-18/h4-6,10-11,13,15,20H,7-9,12,14H2,1-3H3,(H,23,25).
What are the key properties of 5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 380.56 g/mol, XLogP of 5.07, 3 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-phenylpyrrol-3-yl)-N-(2-methylcyclohexyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).