(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate

C10H14N4OS2 — CID 135673998

IUPAC(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate
SMILESCCCCCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C10H14N4OS2/c1-2-3-4-5-16-10-13-8(12)7(17-6-11)9(15)14-10/h2-5H2,1H3,(H3,12,13,14,15)
InChIKeyZDKNYJUKYBWQTJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.21
Rot. Bonds6

About (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate

(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate (PubChem CID 135673998) has the molecular formula C10H14N4OS2 and a molecular weight of 270.38 g/mol. Its IUPAC name is (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate
PubChem CID135673998
Molecular FormulaC10H14N4OS2
Molecular Weight270.38 g/mol
Exact Mass270.06
IUPAC Name(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate
SMILESCCCCCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C10H14N4OS2/c1-2-3-4-5-16-10-13-8(12)7(17-6-11)9(15)14-10/h2-5H2,1H3,(H3,12,13,14,15)
InChIKeyZDKNYJUKYBWQTJ-UHFFFAOYSA-N
XLogP2.21
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate?
The IUPAC name of (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate (CID 135673998) is (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate is CCCCCSc1nc(N)c(SC#N)c(=O)[nH]1.
What is the InChIKey of (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate?
The InChIKey is ZDKNYJUKYBWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS2/c1-2-3-4-5-16-10-13-8(12)7(17-6-11)9(15)14-10/h2-5H2,1H3,(H3,12,13,14,15).
What are the key properties of (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate?
(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate has a molecular weight of 270.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 135673998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).