N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H17N3S — CID 135441002

IUPACN,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(C)cc3)CS2)cc1
InChIInChI=1S/C17H17N3S/c1-12-3-7-14(8-4-12)16-11-21-17(20-19-16)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyQTOHAAAVSPUHKJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.03
Rot. Bonds2

About N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135441002) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135441002
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC NameN,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(C)cc3)CS2)cc1
InChIInChI=1S/C17H17N3S/c1-12-3-7-14(8-4-12)16-11-21-17(20-19-16)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyQTOHAAAVSPUHKJ-UHFFFAOYSA-N
XLogP4.03
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135441002) is N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(/N=C2/NN=C(c3ccc(C)cc3)CS2)cc1.
What is the InChIKey of N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is QTOHAAAVSPUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-3-7-14(8-4-12)16-11-21-17(20-19-16)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 295.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135441002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).