ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate

C14H16N4OS — CID 136500998

IUPACethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate
SMILES[H]/N=C(\SCC)c1nc(-c2ccccc2)[nH]c(=O)c1NC
InChIInChI=1S/C14H16N4OS/c1-3-20-12(15)10-11(16-2)14(19)18-13(17-10)9-7-5-4-6-8-9/h4-8,15-16H,3H2,1-2H3,(H,17,18,19)/b15-12-
InChIKeyDSEGKJJIEMFDLJ-QINSGFPZSA-N
MW288.38 g/mol
LogP2.56
Rot. Bonds4

About ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate

ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate (PubChem CID 136500998) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate.

Molecular Properties

Compound Nameethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate
PubChem CID136500998
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Nameethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate
SMILES[H]/N=C(\SCC)c1nc(-c2ccccc2)[nH]c(=O)c1NC
InChIInChI=1S/C14H16N4OS/c1-3-20-12(15)10-11(16-2)14(19)18-13(17-10)9-7-5-4-6-8-9/h4-8,15-16H,3H2,1-2H3,(H,17,18,19)/b15-12-
InChIKeyDSEGKJJIEMFDLJ-QINSGFPZSA-N
XLogP2.56
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate?
The IUPAC name of ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate (CID 136500998) is ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate.
What is the SMILES notation for ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate?
The canonical SMILES for ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate is [H]/N=C(\SCC)c1nc(-c2ccccc2)[nH]c(=O)c1NC.
What is the InChIKey of ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate?
The InChIKey is DSEGKJJIEMFDLJ-QINSGFPZSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-3-20-12(15)10-11(16-2)14(19)18-13(17-10)9-7-5-4-6-8-9/h4-8,15-16H,3H2,1-2H3,(H,17,18,19)/b15-12-.
What are the key properties of ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate?
ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate has a molecular weight of 288.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate is sourced from PubChem (CID 136500998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).