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

C16H20N4S — CID 4968585

IUPACN-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1\SCC(c2c[nH]c3ccccc23)=NN1C
InChIInChI=1S/C16H20N4S/c1-3-4-9-17-16-20(2)19-15(11-21-16)13-10-18-14-8-6-5-7-12(13)14/h5-8,10,18H,3-4,9,11H2,1-2H3/b17-16-
InChIKeyYKAZBCKMNKCLJB-MSUUIHNZSA-N
MW300.43 g/mol
LogP3.71
Rot. Bonds4

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

N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 4968585) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID4968585
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1\SCC(c2c[nH]c3ccccc23)=NN1C
InChIInChI=1S/C16H20N4S/c1-3-4-9-17-16-20(2)19-15(11-21-16)13-10-18-14-8-6-5-7-12(13)14/h5-8,10,18H,3-4,9,11H2,1-2H3/b17-16-
InChIKeyYKAZBCKMNKCLJB-MSUUIHNZSA-N
XLogP3.71
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tributyl-[5-(1H-indol-3-yl)tetrazol-1-yl]stannane
CID 135767069
3-(1H-indol-3-yl)-1-methyl-4-[(tributyl-λ5-phosphanylidene)amino]pyrrole-2,5-dione
CID 10623032
5-(1H-indol-3-yl)-2-pentyl-1,3-oxazole
CID 5250460
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135494113
N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512224
3-(1-methylpyrazol-4-yl)-1H-indole
CID 118064780
6-(1H-indol-3-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 137167358
3-(5-bromo-3-propylimidazol-4-yl)-1H-indole
CID 175082836
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097331
N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine
CID 45034189
5-(7-ethyl-1H-indol-3-yl)-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673044

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine (CID 4968585) is N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is CCCC/N=C1\SCC(c2c[nH]c3ccccc23)=NN1C.
What is the InChIKey of N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is YKAZBCKMNKCLJB-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-4-9-17-16-20(2)19-15(11-21-16)13-10-18-14-8-6-5-7-12(13)14/h5-8,10,18H,3-4,9,11H2,1-2H3/b17-16-.
What are the key properties of N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine?
N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 300.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(1H-indol-3-yl)-3-methyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 4968585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).