1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea

C10H16N4O3S — CID 57001478

IUPAC1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C10H16N4O3S/c1-3-4-5-17-9-7(14(18)10(11)15)8(16-2)12-6-13-9/h6,18H,3-5H2,1-2H3,(H2,11,15)
InChIKeyYYMGTIFQHABZDS-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.39
Rot. Bonds6

About 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea

1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea (PubChem CID 57001478) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea
PubChem CID57001478
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C10H16N4O3S/c1-3-4-5-17-9-7(14(18)10(11)15)8(16-2)12-6-13-9/h6,18H,3-5H2,1-2H3,(H2,11,15)
InChIKeyYYMGTIFQHABZDS-UHFFFAOYSA-N
XLogP1.39
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea?
The IUPAC name of 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea (CID 57001478) is 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea?
The canonical SMILES for 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea is CCCCOc1ncnc(OC)c1N(S)C(N)=O.
What is the InChIKey of 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea?
The InChIKey is YYMGTIFQHABZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-3-4-5-17-9-7(14(18)10(11)15)8(16-2)12-6-13-9/h6,18H,3-5H2,1-2H3,(H2,11,15).
What are the key properties of 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea?
1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea has a molecular weight of 272.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-6-methoxypyrimidin-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57001478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).