3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C14H19N3OS — CID 65267825

IUPAC3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(C)c(C)c2)ns1
InChIInChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-16-14(19-17-13)15-6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,16,17)
InChIKeyWGBGHIFBRQPSSH-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.80
Rot. Bonds6

About 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267825) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267825
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(C)c(C)c2)ns1
InChIInChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-16-14(19-17-13)15-6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,16,17)
InChIKeyWGBGHIFBRQPSSH-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 65267825) is 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(Cc2ccc(C)c(C)c2)ns1.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WGBGHIFBRQPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-4-5-12(8-11(10)2)9-13-16-14(19-17-13)15-6-7-18-3/h4-5,8H,6-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 277.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).