5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine

C18H19N3OS2 — CID 7753952

IUPAC5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCSc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C18H19N3OS2/c1-13-6-5-8-15(12-13)22-10-11-23-18-21-20-17(24-18)19-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyOCUCYRACUGNTHO-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.07
Rot. Bonds7

About 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine

5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 7753952) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID7753952
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(OCCSc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C18H19N3OS2/c1-13-6-5-8-15(12-13)22-10-11-23-18-21-20-17(24-18)19-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyOCUCYRACUGNTHO-UHFFFAOYSA-N
XLogP5.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592
N-(2,4-dimethylphenyl)-5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7825135
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3485548
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 7753952) is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(OCCSc2nnc(Nc3ccccc3C)s2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OCUCYRACUGNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-13-6-5-8-15(12-13)22-10-11-23-18-21-20-17(24-18)19-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 357.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).