2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine

C15H19N3S — CID 175441062

IUPAC2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccccc2)n(C2CCCCC2)s1
InChIInChI=1S/C15H19N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3/b16-15+
InChIKeyJLGWSZMENLDCNK-FOCLMDBBSA-N
MW273.40 g/mol
LogP3.65
Rot. Bonds2

About 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine

2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine (PubChem CID 175441062) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound Name2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
PubChem CID175441062
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccccc2)n(C2CCCCC2)s1
InChIInChI=1S/C15H19N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3/b16-15+
InChIKeyJLGWSZMENLDCNK-FOCLMDBBSA-N
XLogP3.65
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine (CID 175441062) is 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine is C/N=c1\nc(-c2ccccc2)n(C2CCCCC2)s1.
What is the InChIKey of 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is JLGWSZMENLDCNK-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H19N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3/b16-15+.
What are the key properties of 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 273.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-methyl-3-phenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 175441062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).