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

C11H15ClN4O2S2 — CID 136579353

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride
SMILESCOCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C11H14N4O2S2.ClH/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);1H
InChIKeyHOLOWXHQUFCCOP-UHFFFAOYSA-N
MW334.85 g/mol
LogP1.60
Rot. Bonds5

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride (PubChem CID 136579353) has the molecular formula C11H15ClN4O2S2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride
PubChem CID136579353
Molecular FormulaC11H15ClN4O2S2
Molecular Weight334.85 g/mol
Exact Mass334.03
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride
SMILESCOCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C11H14N4O2S2.ClH/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);1H
InChIKeyHOLOWXHQUFCCOP-UHFFFAOYSA-N
XLogP1.60
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride (CID 136579353) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride is COCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1.Cl.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride?
The InChIKey is HOLOWXHQUFCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2.ClH/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);1H.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 1.60, 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;hydrochloride is sourced from PubChem (CID 136579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).