N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H21N3S — CID 135439853

IUPACN-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2ccc(C)c(C)c2)CS1
InChIInChI=1S/C15H21N3S/c1-4-5-8-16-15-18-17-14(10-19-15)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,18)
InChIKeyRSCOMAGDKYXTQS-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.50
Rot. Bonds4

About N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135439853) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135439853
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2ccc(C)c(C)c2)CS1
InChIInChI=1S/C15H21N3S/c1-4-5-8-16-15-18-17-14(10-19-15)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,18)
InChIKeyRSCOMAGDKYXTQS-UHFFFAOYSA-N
XLogP3.50
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135439853) is N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCCC/N=C1/NN=C(c2ccc(C)c(C)c2)CS1.
What is the InChIKey of N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RSCOMAGDKYXTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-4-5-8-16-15-18-17-14(10-19-15)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,18).
What are the key properties of N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 275.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(3,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).