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

C13H16ClN3OS — CID 80614131

IUPAC5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(C)cc2Cl)s1
InChIInChI=1S/C13H16ClN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyAATXMLNNTPHAHW-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.90
Rot. Bonds6

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

5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80614131) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80614131
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(C)cc2Cl)s1
InChIInChI=1S/C13H16ClN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyAATXMLNNTPHAHW-UHFFFAOYSA-N
XLogP3.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 80614131) is 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2ccc(C)cc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AATXMLNNTPHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 297.81 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).