1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol

C12H15N3O2S2 — CID 47117357

IUPAC1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
SMILESNc1nnc(SCC(O)COCc2ccccc2)s1
InChIInChI=1S/C12H15N3O2S2/c13-11-14-15-12(19-11)18-8-10(16)7-17-6-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14)
InChIKeyAOYQKABWJINPDX-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.79
Rot. Bonds7

About 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol

1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol (PubChem CID 47117357) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
PubChem CID47117357
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
SMILESNc1nnc(SCC(O)COCc2ccccc2)s1
InChIInChI=1S/C12H15N3O2S2/c13-11-14-15-12(19-11)18-8-10(16)7-17-6-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14)
InChIKeyAOYQKABWJINPDX-UHFFFAOYSA-N
XLogP1.79
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol (CID 47117357) is 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol is Nc1nnc(SCC(O)COCc2ccccc2)s1.
What is the InChIKey of 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol?
The InChIKey is AOYQKABWJINPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c13-11-14-15-12(19-11)18-8-10(16)7-17-6-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14).
What are the key properties of 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol?
1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol has a molecular weight of 297.41 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 47117357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).