2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol

C13H17N3OS3 — CID 115384286

IUPAC2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nnc(SC)s1)c1ccccc1
InChIInChI=1S/C13H17N3OS3/c1-14-13(8-17,10-6-4-3-5-7-10)9-19-12-16-15-11(18-2)20-12/h3-7,14,17H,8-9H2,1-2H3
InChIKeyGUWBUBQOWZSHEH-UHFFFAOYSA-N
MW327.50 g/mol
LogP2.46
Rot. Bonds7

About 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol

2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol (PubChem CID 115384286) has the molecular formula C13H17N3OS3 and a molecular weight of 327.50 g/mol. Its IUPAC name is 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol
PubChem CID115384286
Molecular FormulaC13H17N3OS3
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC Name2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nnc(SC)s1)c1ccccc1
InChIInChI=1S/C13H17N3OS3/c1-14-13(8-17,10-6-4-3-5-7-10)9-19-12-16-15-11(18-2)20-12/h3-7,14,17H,8-9H2,1-2H3
InChIKeyGUWBUBQOWZSHEH-UHFFFAOYSA-N
XLogP2.46
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol?
The IUPAC name of 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol (CID 115384286) is 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol.
What is the SMILES notation for 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol?
The canonical SMILES for 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol is CNC(CO)(CSc1nnc(SC)s1)c1ccccc1.
What is the InChIKey of 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol?
The InChIKey is GUWBUBQOWZSHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS3/c1-14-13(8-17,10-6-4-3-5-7-10)9-19-12-16-15-11(18-2)20-12/h3-7,14,17H,8-9H2,1-2H3.
What are the key properties of 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol?
2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol has a molecular weight of 327.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol is sourced from PubChem (CID 115384286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).