7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H16N4OS2 — CID 20938973

IUPAC7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3N)nc2s1
InChIInChI=1S/C15H16N4OS2/c1-9(2)14-18-19-13(20)7-10(17-15(19)22-14)8-21-12-6-4-3-5-11(12)16/h3-7,9H,8,16H2,1-2H3
InChIKeyCUKMFDJCZNJALR-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.15
Rot. Bonds4

About 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938973) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938973
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3N)nc2s1
InChIInChI=1S/C15H16N4OS2/c1-9(2)14-18-19-13(20)7-10(17-15(19)22-14)8-21-12-6-4-3-5-11(12)16/h3-7,9H,8,16H2,1-2H3
InChIKeyCUKMFDJCZNJALR-UHFFFAOYSA-N
XLogP3.15
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[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

Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938973) is 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1nn2c(=O)cc(CSc3ccccc3N)nc2s1.
What is the InChIKey of 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CUKMFDJCZNJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-9(2)14-18-19-13(20)7-10(17-15(19)22-14)8-21-12-6-4-3-5-11(12)16/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 332.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).