2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H11N3OS2 — CID 86870712

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(SCc3cccc4ccccc34)nn12
InChIInChI=1S/C16H11N3OS2/c20-14-8-9-17-15-19(14)18-16(22-15)21-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2
InChIKeyBALHQDKROHCJES-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.60
Rot. Bonds3

About 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86870712) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86870712
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(SCc3cccc4ccccc34)nn12
InChIInChI=1S/C16H11N3OS2/c20-14-8-9-17-15-19(14)18-16(22-15)21-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2
InChIKeyBALHQDKROHCJES-UHFFFAOYSA-N
XLogP3.60
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135594371
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 2095464
1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3591378
2-ethylsulfanyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 838773
3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 3520280
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1032991
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 73254490

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86870712) is 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(SCc3cccc4ccccc34)nn12.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BALHQDKROHCJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c20-14-8-9-17-15-19(14)18-16(22-15)21-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2.
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 325.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86870712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).