5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C7H9ClN2OS — CID 114791117

IUPAC5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyDMBNDZKJXXCJJK-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.92
Rot. Bonds2

About 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one

5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791117) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791117
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyDMBNDZKJXXCJJK-UHFFFAOYSA-N
XLogP1.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 114791117) is 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DMBNDZKJXXCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 204.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).