5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine

C13H17N3OS — CID 80607851

IUPAC5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3OS/c1-3-8-14-13-16-15-12(18-13)9-17-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyCROVRGMIIUGWFF-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.25
Rot. Bonds6

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

5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607851) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80607851
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3OS/c1-3-8-14-13-16-15-12(18-13)9-17-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyCROVRGMIIUGWFF-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 80607851) is 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2ccc(C)cc2)s1.
What is the InChIKey of 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CROVRGMIIUGWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-8-14-13-16-15-12(18-13)9-17-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 263.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).