1-(4-butylpyrimidin-5-yl)-1-sulfanylurea

C9H14N4OS — CID 57296564

IUPAC1-(4-butylpyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCc1ncncc1N(S)C(N)=O
InChIInChI=1S/C9H14N4OS/c1-2-3-4-7-8(5-11-6-12-7)13(15)9(10)14/h5-6,15H,2-4H2,1H3,(H2,10,14)
InChIKeyZKHCEWSDNPIHRT-UHFFFAOYSA-N
MW226.31 g/mol
LogP1.55
Rot. Bonds4

About 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea

1-(4-butylpyrimidin-5-yl)-1-sulfanylurea (PubChem CID 57296564) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-butylpyrimidin-5-yl)-1-sulfanylurea
PubChem CID57296564
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name1-(4-butylpyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCc1ncncc1N(S)C(N)=O
InChIInChI=1S/C9H14N4OS/c1-2-3-4-7-8(5-11-6-12-7)13(15)9(10)14/h5-6,15H,2-4H2,1H3,(H2,10,14)
InChIKeyZKHCEWSDNPIHRT-UHFFFAOYSA-N
XLogP1.55
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butylpyrimidin-5-yl)-1-sulfanylurea?
The IUPAC name of 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea (CID 57296564) is 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea?
The canonical SMILES for 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea is CCCCc1ncncc1N(S)C(N)=O.
What is the InChIKey of 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea?
The InChIKey is ZKHCEWSDNPIHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-2-3-4-7-8(5-11-6-12-7)13(15)9(10)14/h5-6,15H,2-4H2,1H3,(H2,10,14).
What are the key properties of 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea?
1-(4-butylpyrimidin-5-yl)-1-sulfanylurea has a molecular weight of 226.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylpyrimidin-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57296564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).