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

C14H13N3OS2 — CID 115945401

IUPAC4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol
SMILESCNc1nnc(CSc2ccc(O)c3ccccc23)s1
InChIInChI=1S/C14H13N3OS2/c1-15-14-17-16-13(20-14)8-19-12-7-6-11(18)9-4-2-3-5-10(9)12/h2-7,18H,8H2,1H3,(H,15,17)
InChIKeyJENJOQUSIFNPTH-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.73
Rot. Bonds4

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

4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol (PubChem CID 115945401) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol
PubChem CID115945401
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol
SMILESCNc1nnc(CSc2ccc(O)c3ccccc23)s1
InChIInChI=1S/C14H13N3OS2/c1-15-14-17-16-13(20-14)8-19-12-7-6-11(18)9-4-2-3-5-10(9)12/h2-7,18H,8H2,1H3,(H,15,17)
InChIKeyJENJOQUSIFNPTH-UHFFFAOYSA-N
XLogP3.73
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol?
The IUPAC name of 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol (CID 115945401) is 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol.
What is the SMILES notation for 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol?
The canonical SMILES for 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol is CNc1nnc(CSc2ccc(O)c3ccccc23)s1.
What is the InChIKey of 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol?
The InChIKey is JENJOQUSIFNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-15-14-17-16-13(20-14)8-19-12-7-6-11(18)9-4-2-3-5-10(9)12/h2-7,18H,8H2,1H3,(H,15,17).
What are the key properties of 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol?
4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol has a molecular weight of 303.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]naphthalen-1-ol is sourced from PubChem (CID 115945401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).