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

C13H14N4S — CID 135433218

IUPACN-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2c[nH]c3ccccc23)CS1
InChIInChI=1S/C13H14N4S/c1-2-14-13-17-16-12(8-18-13)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3,(H,14,17)
InChIKeyRTVWFRWPDMGZSQ-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.58
Rot. Bonds2

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

N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135433218) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135433218
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2c[nH]c3ccccc23)CS1
InChIInChI=1S/C13H14N4S/c1-2-14-13-17-16-12(8-18-13)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3,(H,14,17)
InChIKeyRTVWFRWPDMGZSQ-UHFFFAOYSA-N
XLogP2.58
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135433218) is N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC/N=C1/NN=C(c2c[nH]c3ccccc23)CS1.
What is the InChIKey of N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RTVWFRWPDMGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-14-13-17-16-12(8-18-13)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3,(H,14,17).
What are the key properties of N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 258.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135433218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).