5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C12H12ClN3S — CID 135440577

IUPAC5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H12ClN3S/c1-2-7-14-12-16-15-11(8-17-12)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,14,16)
InChIKeyBKIKLVNBFSQWGA-UHFFFAOYSA-N
MW265.77 g/mol
LogP2.92
Rot. Bonds3

About 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135440577) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135440577
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H12ClN3S/c1-2-7-14-12-16-15-11(8-17-12)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,14,16)
InChIKeyBKIKLVNBFSQWGA-UHFFFAOYSA-N
XLogP2.92
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135440577) is 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1.
What is the InChIKey of 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is BKIKLVNBFSQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-2-7-14-12-16-15-11(8-17-12)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,14,16).
What are the key properties of 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 265.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135440577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).