1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea

C7H10N4O3S — CID 57086621

IUPAC1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C7H10N4O3S/c1-13-5-4(11(15)7(8)12)6(14-2)10-3-9-5/h3,15H,1-2H3,(H2,8,12)
InChIKeyKMPBXZAPXOTLAD-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.22
Rot. Bonds3

About 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea

1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea (PubChem CID 57086621) has the molecular formula C7H10N4O3S and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea
PubChem CID57086621
Molecular FormulaC7H10N4O3S
Molecular Weight230.25 g/mol
Exact Mass230.05
IUPAC Name1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C7H10N4O3S/c1-13-5-4(11(15)7(8)12)6(14-2)10-3-9-5/h3,15H,1-2H3,(H2,8,12)
InChIKeyKMPBXZAPXOTLAD-UHFFFAOYSA-N
XLogP0.22
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea (CID 57086621) is 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea is COc1ncnc(OC)c1N(S)C(N)=O.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea?
The InChIKey is KMPBXZAPXOTLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S/c1-13-5-4(11(15)7(8)12)6(14-2)10-3-9-5/h3,15H,1-2H3,(H2,8,12).
What are the key properties of 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea?
1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea has a molecular weight of 230.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57086621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).