6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H11ClN2OS — CID 88817038

IUPAC6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(Cl)c(-c2ccccc2)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-2-15-11(16)9(10(13)14-12(15)17)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,17)
InChIKeyMFAGFBWGLQFYQX-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.25
Rot. Bonds2

About 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 88817038) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID88817038
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(Cl)c(-c2ccccc2)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-2-15-11(16)9(10(13)14-12(15)17)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,17)
InChIKeyMFAGFBWGLQFYQX-UHFFFAOYSA-N
XLogP3.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 287110
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CID 23648518
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CID 697326
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CID 2831368
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CID 951671
CID 951671
CID 2197614
CID 2197614
CID 3614670
CID 3614670
CID 3987924
CID 3987924
CID 23648529
CID 23648529
CID 306121
CID 306121
CID 5041295
CID 5041295
CID 2231080
CID 2231080

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 88817038) is 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is CCn1c(=S)[nH]c(Cl)c(-c2ccccc2)c1=O.
What is the InChIKey of 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MFAGFBWGLQFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-2-15-11(16)9(10(13)14-12(15)17)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,17).
What are the key properties of 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 266.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 88817038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).