5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one

C7H9ClN2OS — CID 595544

IUPAC5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C7H9ClN2OS/c1-2-3-12-7-9-4-5(8)6(11)10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyDNFXIJSCZDZBFK-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.93
Rot. Bonds3

About 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one

5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 595544) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID595544
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C7H9ClN2OS/c1-2-3-12-7-9-4-5(8)6(11)10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyDNFXIJSCZDZBFK-UHFFFAOYSA-N
XLogP1.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

AC1NR783
CID 5235666
4(3h)-Pyrimidinone, 2-(ethylthio)-5-fluoro-
CID 266536
4(1H)-Pyrimidinone, 2-(propylthio)-
CID 534217
2,5-bis(methylsulfanyl)-1H-pyrimidin-6-one
CID 243822
4(1H)-Pyrimidinone, 5-chloro-2-(ethylthio)-
CID 605402
2-Buthylthio-5-chloro-pyrimidin-4(3H)-one
CID 595549
2-Ethylmercapto-4-amino-5-chloro-6-hydroxypyrimidine
CID 135735504
5-chloro-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790942

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one (CID 595544) is 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DNFXIJSCZDZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-2-3-12-7-9-4-5(8)6(11)10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one?
5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 204.68 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 595544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).