(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate

C10H12N4OS2 — CID 65212395

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-4-5(2)17-9-7(4)8(15)13-6(14-9)3-16-10(11)12/h3H2,1-2H3,(H3,11,12)(H,13,14,15)
InChIKeyFJHFQCRSYHQKCS-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.73
Rot. Bonds2

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate (PubChem CID 65212395) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate
PubChem CID65212395
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-4-5(2)17-9-7(4)8(15)13-6(14-9)3-16-10(11)12/h3H2,1-2H3,(H3,11,12)(H,13,14,15)
InChIKeyFJHFQCRSYHQKCS-UHFFFAOYSA-N
XLogP1.73
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
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

2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]acetamide
CID 43090388
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588659
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]-2-methylpropanamide
CID 61220767
2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66290130
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate (CID 65212395) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate?
The InChIKey is FJHFQCRSYHQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-4-5(2)17-9-7(4)8(15)13-6(14-9)3-16-10(11)12/h3H2,1-2H3,(H3,11,12)(H,13,14,15).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate has a molecular weight of 268.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 65212395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).