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

C7H8N4OS2 — CID 137193217

IUPAC(4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C7H8N4OS2/c1-2-13-7-10-5(9)4(14-3-8)6(12)11-7/h2H2,1H3,(H3,9,10,11,12)
InChIKeyLHCCOSRKZPPMRH-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.04
Rot. Bonds3

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

(4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (PubChem CID 137193217) has the molecular formula C7H8N4OS2 and a molecular weight of 228.30 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
PubChem CID137193217
Molecular FormulaC7H8N4OS2
Molecular Weight228.30 g/mol
Exact Mass228.01
IUPAC Name(4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C7H8N4OS2/c1-2-13-7-10-5(9)4(14-3-8)6(12)11-7/h2H2,1H3,(H3,9,10,11,12)
InChIKeyLHCCOSRKZPPMRH-UHFFFAOYSA-N
XLogP1.04
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-2-(ethylthio)-1H-pyrimidin-4-one
CID 135418977
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554
6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol
CID 135473140
2,5-bis(methylsulfanyl)-1H-pyrimidin-6-one
CID 243822
2-((4-Amino-6-hydroxypyrimidin-2-yl)thio)acetamide
CID 135456256
2-Ethylmercapto-4-amino-5-chloro-6-hydroxypyrimidine
CID 135735504
(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
CID 135837424
2,6-Bis(methylsulfanyl)pyrimidin-4(3h)-one
CID 239923
6-amino-2-(isopropylsulfanyl)pyrimidin-4(3H)-one
CID 135497768
(4-amino-6-oxo-2-pentylsulfanyl-1H-pyrimidin-5-yl) thiocyanate
CID 135673998
4,5-diamino-2-ethylsulfanyl-1H-pyrimidin-6-one
CID 136302199
(4-Amino-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl) thiocyanate
CID 101806804

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The IUPAC name of (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (CID 137193217) is (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is CCSc1nc(N)c(SC#N)c(=O)[nH]1.
What is the InChIKey of (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The InChIKey is LHCCOSRKZPPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS2/c1-2-13-7-10-5(9)4(14-3-8)6(12)11-7/h2H2,1H3,(H3,9,10,11,12).
What are the key properties of (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
(4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate has a molecular weight of 228.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 137193217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).