7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H12N4OS2 — CID 79148484

IUPAC7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(SCc2cc(=O)n3ncsc3n2)ccc1N
InChIInChI=1S/C13H12N4OS2/c1-8-4-10(2-3-11(8)14)19-6-9-5-12(18)17-13(16-9)20-7-15-17/h2-5,7H,6,14H2,1H3
InChIKeyBHJUPNKPSOMJSI-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.33
Rot. Bonds3

About 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 79148484) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID79148484
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(SCc2cc(=O)n3ncsc3n2)ccc1N
InChIInChI=1S/C13H12N4OS2/c1-8-4-10(2-3-11(8)14)19-6-9-5-12(18)17-13(16-9)20-7-15-17/h2-5,7H,6,14H2,1H3
InChIKeyBHJUPNKPSOMJSI-UHFFFAOYSA-N
XLogP2.33
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43304115
5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63943165
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79148477
2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 61142420
2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 64915906
(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106443430
4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-2-methylaniline
CID 82892721
2-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 79147590
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
N-[4-[(4-amino-3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 79140742
4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline
CID 79148098

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 79148484) is 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(SCc2cc(=O)n3ncsc3n2)ccc1N.
What is the InChIKey of 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BHJUPNKPSOMJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-8-4-10(2-3-11(8)14)19-6-9-5-12(18)17-13(16-9)20-7-15-17/h2-5,7H,6,14H2,1H3.
What are the key properties of 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 304.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-3-methylphenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 79148484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).