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

C10H12N4OS2 — CID 135415389

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-11-10(12-2)17-5-7-13-6-3-4-16-8(6)9(15)14-7/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyDXSLQNFMSYSAAD-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.42
Rot. Bonds2

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 135415389) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID135415389
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-11-10(12-2)17-5-7-13-6-3-4-16-8(6)9(15)14-7/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyDXSLQNFMSYSAAD-UHFFFAOYSA-N
XLogP1.42
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate (CID 135415389) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is DXSLQNFMSYSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-11-10(12-2)17-5-7-13-6-3-4-16-8(6)9(15)14-7/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 268.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 135415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).