2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H8IN3OS2 — CID 14254430

IUPAC2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(I)cnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H8IN3OS2/c13-9-6-14-11-16(10(9)17)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyIFSSUZUHIRVWQN-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.05
Rot. Bonds3

About 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254430) has the molecular formula C12H8IN3OS2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254430
Molecular FormulaC12H8IN3OS2
Molecular Weight401.25 g/mol
Exact Mass400.92
IUPAC Name2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(I)cnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H8IN3OS2/c13-9-6-14-11-16(10(9)17)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyIFSSUZUHIRVWQN-UHFFFAOYSA-N
XLogP3.05
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzylsulfanyl-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 383729
2-Benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254443
2-Benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254444
2-Benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67867938
2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-lambda3-iodanyl)-1H-pyrimidin-6-one
CID 163766249
2-(Benzylsulfanyl)-1-(prop-2-en-1-yl)pyrimidin-4(1h)-one
CID 259150
2-(Benzylthio)-7-hydroxy-5H-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one
CID 135594371
2-[1-(4-Fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133277550
7-Ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133277551
1-Athyl-2-benzyl-thiopyrimidon(4)
CID 52837096
2-benzylthio-6-methyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254420
2-benzylthio-7-chloro-6-methyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254422

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254430) is 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1c(I)cnc2sc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IFSSUZUHIRVWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3OS2/c13-9-6-14-11-16(10(9)17)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-iodo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).