5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H10ClN5S — CID 136731548

IUPAC5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESClc1cnccc1C1=NNC(=Nc2ccccn2)SC1
InChIInChI=1S/C13H10ClN5S/c14-10-7-15-6-4-9(10)11-8-20-13(19-18-11)17-12-3-1-2-5-16-12/h1-7H,8H2,(H,16,17,19)
InChIKeyIVIXTFGFAOVTRK-UHFFFAOYSA-N
MW303.78 g/mol
LogP2.86
Rot. Bonds2

About 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 136731548) has the molecular formula C13H10ClN5S and a molecular weight of 303.78 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID136731548
Molecular FormulaC13H10ClN5S
Molecular Weight303.78 g/mol
Exact Mass303.03
IUPAC Name5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESClc1cnccc1C1=NNC(=Nc2ccccn2)SC1
InChIInChI=1S/C13H10ClN5S/c14-10-7-15-6-4-9(10)11-8-20-13(19-18-11)17-12-3-1-2-5-16-12/h1-7H,8H2,(H,16,17,19)
InChIKeyIVIXTFGFAOVTRK-UHFFFAOYSA-N
XLogP2.86
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(2,5-difluorophenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136790934
(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136541353
N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468791
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135531819
(5R)-5-[(3,4-dichlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 136717082
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135675530
5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135774952
5-(3-fluorophenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135728913
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
4-(3-chloro-4-pyridinyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazol-2-amine
CID 100639818
N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136614767
2-(3-chloro-4-pyridinyl)phenol;ethane
CID 144591018

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 136731548) is 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is Clc1cnccc1C1=NNC(=Nc2ccccn2)SC1.
What is the InChIKey of 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is IVIXTFGFAOVTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5S/c14-10-7-15-6-4-9(10)11-8-20-13(19-18-11)17-12-3-1-2-5-16-12/h1-7H,8H2,(H,16,17,19).
What are the key properties of 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 303.78 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-pyridinyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 136731548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).