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

C18H16N4OS — CID 135494113

IUPAC5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NN=C(c3c[nH]c4ccccc34)CS2)cc1
InChIInChI=1S/C18H16N4OS/c1-23-13-8-6-12(7-9-13)20-18-22-21-17(11-24-18)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3,(H,20,22)
InChIKeyQTOIRXRGPLKBFU-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.90
Rot. Bonds3

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

5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135494113) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135494113
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NN=C(c3c[nH]c4ccccc34)CS2)cc1
InChIInChI=1S/C18H16N4OS/c1-23-13-8-6-12(7-9-13)20-18-22-21-17(11-24-18)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3,(H,20,22)
InChIKeyQTOIRXRGPLKBFU-UHFFFAOYSA-N
XLogP3.90
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
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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Related Compounds

N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512224
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
1H-indol-3-yl-(4-methoxyphenyl)diazene
CID 136732360
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135411286
N-tert-butyl-5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673057
(4R,5R)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
CID 135708168
2-(1H-indol-3-yl)-6-methoxyquinoline
CID 18729469
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135473586
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
3-[6-(4-methoxyphenyl)-3-methyl-1,2,4-triazin-5-yl]-1H-indole
CID 6405233
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135494113) is 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(/N=C2/NN=C(c3c[nH]c4ccccc34)CS2)cc1.
What is the InChIKey of 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is QTOIRXRGPLKBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-13-8-6-12(7-9-13)20-18-22-21-17(11-24-18)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3,(H,20,22).
What are the key properties of 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 336.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135494113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).