N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H22N4S — CID 135673057

IUPACN-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1cccc2c(C3=NN/C(=N/C(C)(C)C)SC3)c[nH]c12
InChIInChI=1S/C17H22N4S/c1-5-11-7-6-8-12-13(9-18-15(11)12)14-10-22-16(21-20-14)19-17(2,3)4/h6-9,18H,5,10H2,1-4H3,(H,19,21)
InChIKeyIXSZLGVTDCZCEO-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.93
Rot. Bonds2

About N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135673057) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135673057
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC NameN-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1cccc2c(C3=NN/C(=N/C(C)(C)C)SC3)c[nH]c12
InChIInChI=1S/C17H22N4S/c1-5-11-7-6-8-12-13(9-18-15(11)12)14-10-22-16(21-20-14)19-17(2,3)4/h6-9,18H,5,10H2,1-4H3,(H,19,21)
InChIKeyIXSZLGVTDCZCEO-UHFFFAOYSA-N
XLogP3.93
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.93
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-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135673057) is N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCc1cccc2c(C3=NN/C(=N/C(C)(C)C)SC3)c[nH]c12.
What is the InChIKey of N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is IXSZLGVTDCZCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-5-11-7-6-8-12-13(9-18-15(11)12)14-10-22-16(21-20-14)19-17(2,3)4/h6-9,18H,5,10H2,1-4H3,(H,19,21).
What are the key properties of N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 314.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135673057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).