N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine

C17H17N3S — CID 11173955

IUPACN-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C17H17N3S/c1-12-4-8-14(9-5-12)16-19-17(18-3)21-20(16)15-10-6-13(2)7-11-15/h4-11H,1-3H3/b18-17+
InChIKeyOGBISNNRLFTGHQ-ISLYRVAYSA-N
MW295.41 g/mol
LogP3.75
Rot. Bonds2

About N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine

N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine (PubChem CID 11173955) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
PubChem CID11173955
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC NameN-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C17H17N3S/c1-12-4-8-14(9-5-12)16-19-17(18-3)21-20(16)15-10-6-13(2)7-11-15/h4-11H,1-3H3/b18-17+
InChIKeyOGBISNNRLFTGHQ-ISLYRVAYSA-N
XLogP3.75
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.75
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 N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine (CID 11173955) is N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine is C/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1.
What is the InChIKey of N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The InChIKey is OGBISNNRLFTGHQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-4-8-14(9-5-12)16-19-17(18-3)21-20(16)15-10-6-13(2)7-11-15/h4-11H,1-3H3/b18-17+.
What are the key properties of N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine has a molecular weight of 295.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 11173955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).