N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H18N4S — CID 135439907

IUPACN-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1C
InChIInChI=1S/C16H18N4S/c1-11-9-14(12(2)20(11)3)15-10-21-16(19-18-15)17-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyVPKQZDQIXQRTNN-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.37
Rot. Bonds2

About N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135439907) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135439907
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC NameN-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1C
InChIInChI=1S/C16H18N4S/c1-11-9-14(12(2)20(11)3)15-10-21-16(19-18-15)17-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyVPKQZDQIXQRTNN-UHFFFAOYSA-N
XLogP3.37
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135439907) is N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1C.
What is the InChIKey of N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VPKQZDQIXQRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-9-14(12(2)20(11)3)15-10-21-16(19-18-15)17-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,17,19).
What are the key properties of N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 298.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135439907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).