N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H15N3S — CID 135880234

IUPACN-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C13H15N3S/c1-9-2-4-10(5-3-9)12-8-17-13(16-15-12)14-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyJBKRQUPTJKSBHO-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.55
Rot. Bonds2

About N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135880234) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135880234
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC NameN-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C13H15N3S/c1-9-2-4-10(5-3-9)12-8-17-13(16-15-12)14-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyJBKRQUPTJKSBHO-UHFFFAOYSA-N
XLogP2.55
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135880234) is N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1.
What is the InChIKey of N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JBKRQUPTJKSBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-2-4-10(5-3-9)12-8-17-13(16-15-12)14-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,14,16).
What are the key properties of N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 245.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135880234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).