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

C10H13ClN4OS2 — CID 135415388

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride
SMILESC/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C10H12N4OS2.ClH/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);1H
InChIKeyYCOKKIJIEXKQKD-UHFFFAOYSA-N
MW304.83 g/mol
LogP1.84
Rot. Bonds2

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride (PubChem CID 135415388) has the molecular formula C10H13ClN4OS2 and a molecular weight of 304.83 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride
PubChem CID135415388
Molecular FormulaC10H13ClN4OS2
Molecular Weight304.83 g/mol
Exact Mass304.02
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride
SMILESC/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C10H12N4OS2.ClH/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);1H
InChIKeyYCOKKIJIEXKQKD-UHFFFAOYSA-N
XLogP1.84
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 51.84
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;hydrochloride?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride (CID 135415388) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride is C/N=C(\NC)SCc1nc2ccsc2c(=O)[nH]1.Cl.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride?
The InChIKey is YCOKKIJIEXKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2.ClH/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);1H.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate;hydrochloride has a molecular weight of 304.83 g/mol, XLogP of 1.84, 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;hydrochloride is sourced from PubChem (CID 135415388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).