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

C13H15N3S2 — CID 135777093

IUPACN-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCSc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C13H15N3S2/c1-17-11-6-2-9(3-7-11)12-8-18-13(16-15-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,16)
InChIKeyNXOQMWARSJHBBZ-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.97
Rot. Bonds3

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

N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135777093) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135777093
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC NameN-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCSc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C13H15N3S2/c1-17-11-6-2-9(3-7-11)12-8-18-13(16-15-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,16)
InChIKeyNXOQMWARSJHBBZ-UHFFFAOYSA-N
XLogP2.97
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135777093) is N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CSc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1.
What is the InChIKey of N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is NXOQMWARSJHBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-17-11-6-2-9(3-7-11)12-8-18-13(16-15-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,16).
What are the key properties of N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 277.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(4-methylsulfanylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135777093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).