(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate

C16H16N4OS2 — CID 8866259

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N4OS2/c1-17-16(18-2)23-9-12-19-14(21)13-11(8-22-15(13)20-12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyGDSNFNYESKNAFB-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.09
Rot. Bonds3

About (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 8866259) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID8866259
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N4OS2/c1-17-16(18-2)23-9-12-19-14(21)13-11(8-22-15(13)20-12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyGDSNFNYESKNAFB-UHFFFAOYSA-N
XLogP3.09
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
CID 8866372
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-prop-2-enylpropanamide
CID 9399917
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 167850263

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate (CID 8866259) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is GDSNFNYESKNAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-17-16(18-2)23-9-12-19-14(21)13-11(8-22-15(13)20-12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 344.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 8866259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).