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

C13H14ClN3S — CID 135521746

IUPACN-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChIKeyZVZPCRKQNRRBOQ-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.31
Rot. Bonds4

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

N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135521746) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135521746
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChIKeyZVZPCRKQNRRBOQ-UHFFFAOYSA-N
XLogP3.31
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135521746) is N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CCC/N=C1/NN=C(c2ccc(Cl)cc2)CS1.
What is the InChIKey of N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZVZPCRKQNRRBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17).
What are the key properties of N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 279.80 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135521746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).