5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H18N4S — CID 135450695

IUPAC5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3c(C)[nH]c4ccccc34)CS2)c1
InChIInChI=1S/C19H18N4S/c1-12-6-5-7-14(10-12)21-19-23-22-17(11-24-19)18-13(2)20-16-9-4-3-8-15(16)18/h3-10,20H,11H2,1-2H3,(H,21,23)
InChIKeyJNSDNRVNLHXIIF-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.51
Rot. Bonds2

About 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135450695) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135450695
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3c(C)[nH]c4ccccc34)CS2)c1
InChIInChI=1S/C19H18N4S/c1-12-6-5-7-14(10-12)21-19-23-22-17(11-24-19)18-13(2)20-16-9-4-3-8-15(16)18/h3-10,20H,11H2,1-2H3,(H,21,23)
InChIKeyJNSDNRVNLHXIIF-UHFFFAOYSA-N
XLogP4.51
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', '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-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135450695) is 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(/N=C2/NN=C(c3c(C)[nH]c4ccccc34)CS2)c1.
What is the InChIKey of 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JNSDNRVNLHXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-12-6-5-7-14(10-12)21-19-23-22-17(11-24-19)18-13(2)20-16-9-4-3-8-15(16)18/h3-10,20H,11H2,1-2H3,(H,21,23).
What are the key properties of 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 334.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1H-indol-3-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).