O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate

C9H13N3O2S2 — CID 57196062

IUPACO-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate
SMILESCCOC(=S)c1nc(N)nc(OC)c1CS
InChIInChI=1S/C9H13N3O2S2/c1-3-14-8(16)6-5(4-15)7(13-2)12-9(10)11-6/h15H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyZZDRHGBZZNMIBU-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.21
Rot. Bonds4

About O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate

O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate (PubChem CID 57196062) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate.

Molecular Properties

Compound NameO-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate
PubChem CID57196062
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC NameO-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate
SMILESCCOC(=S)c1nc(N)nc(OC)c1CS
InChIInChI=1S/C9H13N3O2S2/c1-3-14-8(16)6-5(4-15)7(13-2)12-9(10)11-6/h15H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyZZDRHGBZZNMIBU-UHFFFAOYSA-N
XLogP1.21
TPSA70.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate?
The IUPAC name of O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate (CID 57196062) is O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate.
What is the SMILES notation for O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate?
The canonical SMILES for O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate is CCOC(=S)c1nc(N)nc(OC)c1CS.
What is the InChIKey of O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate?
The InChIKey is ZZDRHGBZZNMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-3-14-8(16)6-5(4-15)7(13-2)12-9(10)11-6/h15H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate?
O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate has a molecular weight of 259.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-amino-6-methoxy-5-(sulfanylmethyl)pyrimidine-4-carbothioate is sourced from PubChem (CID 57196062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).