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

C11H14N4O2S2 — CID 136579354

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H14N4O2S2/c1-17-4-3-13-11(12)19-6-8-14-7-2-5-18-9(7)10(16)15-8/h2,5H,3-4,6H2,1H3,(H2,12,13)(H,14,15,16)
InChIKeyVVMVAORHIPSXMY-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.18
Rot. Bonds5

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (PubChem CID 136579354) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
PubChem CID136579354
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H14N4O2S2/c1-17-4-3-13-11(12)19-6-8-14-7-2-5-18-9(7)10(16)15-8/h2,5H,3-4,6H2,1H3,(H2,12,13)(H,14,15,16)
InChIKeyVVMVAORHIPSXMY-UHFFFAOYSA-N
XLogP1.18
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride
CID 136579353
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137290111
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 135690644
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (CID 136579354) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is COCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The InChIKey is VVMVAORHIPSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-17-4-3-13-11(12)19-6-8-14-7-2-5-18-9(7)10(16)15-8/h2,5H,3-4,6H2,1H3,(H2,12,13)(H,14,15,16).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate has a molecular weight of 298.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is sourced from PubChem (CID 136579354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).