N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C20H24N4S — CID 135422526

IUPACN-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(-n2c(C)cc(C3=NN/C(=N/C4CC4)SC3)c2C)cc1C
InChIInChI=1S/C20H24N4S/c1-12-5-8-17(9-13(12)2)24-14(3)10-18(15(24)4)19-11-25-20(23-22-19)21-16-6-7-16/h5,8-10,16H,6-7,11H2,1-4H3,(H,21,23)
InChIKeyWOOZBUBGMIFTNL-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.27
Rot. Bonds3

About N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135422526) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135422526
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC NameN-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(-n2c(C)cc(C3=NN/C(=N/C4CC4)SC3)c2C)cc1C
InChIInChI=1S/C20H24N4S/c1-12-5-8-17(9-13(12)2)24-14(3)10-18(15(24)4)19-11-25-20(23-22-19)21-16-6-7-16/h5,8-10,16H,6-7,11H2,1-4H3,(H,21,23)
InChIKeyWOOZBUBGMIFTNL-UHFFFAOYSA-N
XLogP4.27
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135422526) is N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(-n2c(C)cc(C3=NN/C(=N/C4CC4)SC3)c2C)cc1C.
What is the InChIKey of N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is WOOZBUBGMIFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-12-5-8-17(9-13(12)2)24-14(3)10-18(15(24)4)19-11-25-20(23-22-19)21-16-6-7-16/h5,8-10,16H,6-7,11H2,1-4H3,(H,21,23).
What are the key properties of N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 352.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135422526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).