5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H19N7S2 — CID 135877229

IUPAC5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/CCc3cccs3)SC2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C17H19N7S2/c1-11-8-14(12(2)24(11)16-19-10-20-22-16)15-9-26-17(23-21-15)18-6-5-13-4-3-7-25-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyNRLCMQIZTMOWSH-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.91
Rot. Bonds5

About 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135877229) has the molecular formula C17H19N7S2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135877229
Molecular FormulaC17H19N7S2
Molecular Weight385.52 g/mol
Exact Mass385.11
IUPAC Name5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/CCc3cccs3)SC2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C17H19N7S2/c1-11-8-14(12(2)24(11)16-19-10-20-22-16)15-9-26-17(23-21-15)18-6-5-13-4-3-7-25-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyNRLCMQIZTMOWSH-UHFFFAOYSA-N
XLogP2.91
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

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Related Compounds

5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673038
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135531819
ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
CID 142506751
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898832
5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 118564355
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672863
5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 139311683
N-ethyl-1-(thiophen-2-ylmethyl)-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide
CID 68769059
N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468791

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135877229) is 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/CCc3cccs3)SC2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is NRLCMQIZTMOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7S2/c1-11-8-14(12(2)24(11)16-19-10-20-22-16)15-9-26-17(23-21-15)18-6-5-13-4-3-7-25-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,19,20,22).
What are the key properties of 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 385.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135877229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).