3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol

C9H17N3OS2 — CID 64807896

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)CSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-3-4-10-8(5-13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3
InChIKeyVRGIONUDUOPIAF-UHFFFAOYSA-N
MW247.39 g/mol
LogP1.30
Rot. Bonds7

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol (PubChem CID 64807896) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
PubChem CID64807896
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)CSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-3-4-10-8(5-13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3
InChIKeyVRGIONUDUOPIAF-UHFFFAOYSA-N
XLogP1.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol (CID 64807896) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol is CCCNC(CO)CSc1nnc(C)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol?
The InChIKey is VRGIONUDUOPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-3-4-10-8(5-13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3.
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol has a molecular weight of 247.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol is sourced from PubChem (CID 64807896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).