5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine

C11H13N3OS — CID 659918

IUPAC5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCOc1cccc(-c2nnc(N)s2)c1
InChIInChI=1S/C11H13N3OS/c1-2-6-15-9-5-3-4-8(7-9)10-13-14-11(12)16-10/h3-5,7H,2,6H2,1H3,(H2,12,14)
InChIKeyKIYCJASHWBQCPR-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.58
Rot. Bonds4

About 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine

5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 659918) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID659918
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCOc1cccc(-c2nnc(N)s2)c1
InChIInChI=1S/C11H13N3OS/c1-2-6-15-9-5-3-4-8(7-9)10-13-14-11(12)16-10/h3-5,7H,2,6H2,1H3,(H2,12,14)
InChIKeyKIYCJASHWBQCPR-UHFFFAOYSA-N
XLogP2.58
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 659918) is 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine is CCCOc1cccc(-c2nnc(N)s2)c1.
What is the InChIKey of 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KIYCJASHWBQCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-6-15-9-5-3-4-8(7-9)10-13-14-11(12)16-10/h3-5,7H,2,6H2,1H3,(H2,12,14).
What are the key properties of 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 235.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 659918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).