(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate

C16H16N4OS2 — CID 8776645

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SCc2cc(=O)n3ccsc3n2)cc1C
InChIInChI=1S/C16H16N4OS2/c1-10-3-4-12(7-11(10)2)18-15(17)23-9-13-8-14(21)20-5-6-22-16(20)19-13/h3-8H,9H2,1-2H3,(H2,17,18)
InChIKeyVOHNIXHJMMRBPT-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.25
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate (PubChem CID 8776645) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
PubChem CID8776645
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SCc2cc(=O)n3ccsc3n2)cc1C
InChIInChI=1S/C16H16N4OS2/c1-10-3-4-12(7-11(10)2)18-15(17)23-9-13-8-14(21)20-5-6-22-16(20)19-13/h3-8H,9H2,1-2H3,(H2,17,18)
InChIKeyVOHNIXHJMMRBPT-UHFFFAOYSA-N
XLogP3.25
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-methylcarbamimidothioate
CID 8776315
7-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2603806
7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546
7-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47110967
N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168914
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6414083
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788536
7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66232840
7-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7817594
(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106442693
7-(but-2-ynylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86794266

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate (CID 8776645) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate is Cc1ccc(/N=C(\N)SCc2cc(=O)n3ccsc3n2)cc1C.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The InChIKey is VOHNIXHJMMRBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-3-4-12(7-11(10)2)18-15(17)23-9-13-8-14(21)20-5-6-22-16(20)19-13/h3-8H,9H2,1-2H3,(H2,17,18).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate has a molecular weight of 344.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8776645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).