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

C14H14N4OS2 — CID 79131120

IUPAC2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3cccc(C)c3N)sc2n1
InChIInChI=1S/C14H14N4OS2/c1-8-4-3-5-10(13(8)15)20-7-11-17-18-12(19)6-9(2)16-14(18)21-11/h3-6H,7,15H2,1-2H3
InChIKeyKCOACOXZVIEOCM-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.64
Rot. Bonds3

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

2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 79131120) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID79131120
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3cccc(C)c3N)sc2n1
InChIInChI=1S/C14H14N4OS2/c1-8-4-3-5-10(13(8)15)20-7-11-17-18-12(19)6-9(2)16-14(18)21-11/h3-6H,7,15H2,1-2H3
InChIKeyKCOACOXZVIEOCM-UHFFFAOYSA-N
XLogP2.64
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 79131120) is 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CSc3cccc(C)c3N)sc2n1.
What is the InChIKey of 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KCOACOXZVIEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-8-4-3-5-10(13(8)15)20-7-11-17-18-12(19)6-9(2)16-14(18)21-11/h3-6H,7,15H2,1-2H3.
What are the key properties of 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 318.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 79131120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).