N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine

C20H21N3S — CID 11258552

IUPACN-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESCc1cccc(-n2s/c(=N/C3CCCC3)nc2-c2ccccc2)c1
InChIInChI=1S/C20H21N3S/c1-15-8-7-13-18(14-15)23-19(16-9-3-2-4-10-16)22-20(24-23)21-17-11-5-6-12-17/h2-4,7-10,13-14,17H,5-6,11-12H2,1H3/b21-20+
InChIKeySTWKIHXFJLZDTE-QZQOTICOSA-N
MW335.48 g/mol
LogP4.75
Rot. Bonds3

About N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine

N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine (PubChem CID 11258552) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
PubChem CID11258552
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESCc1cccc(-n2s/c(=N/C3CCCC3)nc2-c2ccccc2)c1
InChIInChI=1S/C20H21N3S/c1-15-8-7-13-18(14-15)23-19(16-9-3-2-4-10-16)22-20(24-23)21-17-11-5-6-12-17/h2-4,7-10,13-14,17H,5-6,11-12H2,1H3/b21-20+
InChIKeySTWKIHXFJLZDTE-QZQOTICOSA-N
XLogP4.75
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.75
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-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine (CID 11258552) is N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine is Cc1cccc(-n2s/c(=N/C3CCCC3)nc2-c2ccccc2)c1.
What is the InChIKey of N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is STWKIHXFJLZDTE-QZQOTICOSA-N. The full InChI is InChI=1S/C20H21N3S/c1-15-8-7-13-18(14-15)23-19(16-9-3-2-4-10-16)22-20(24-23)21-17-11-5-6-12-17/h2-4,7-10,13-14,17H,5-6,11-12H2,1H3/b21-20+.
What are the key properties of N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 335.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 11258552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).