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

C9H17N3OS2 — CID 60876944

IUPAC1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-3-4-10-5-8(13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3
InChIKeyGGKPBEJTVBBIQX-UHFFFAOYSA-N
MW247.39 g/mol
LogP1.30
Rot. Bonds7

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

1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol (PubChem CID 60876944) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
PubChem CID60876944
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-3-4-10-5-8(13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3
InChIKeyGGKPBEJTVBBIQX-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

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 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol (CID 60876944) is 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nnc(C)s1.
What is the InChIKey of 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The InChIKey is GGKPBEJTVBBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-3-4-10-5-8(13)6-14-9-12-11-7(2)15-9/h8,10,13H,3-6H2,1-2H3.
What are the key properties of 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-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 1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 60876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).