5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C14H14ClFN2OS — CID 83952905

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2OS/c1-2-4-12-9(13(19)18-14(20)17-12)7-8-10(15)5-3-6-11(8)16/h3,5-6H,2,4,7H2,1H3,(H2,17,18,19,20)
InChIKeyMHGONLCYJZDFJX-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.77
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83952905) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83952905
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2OS/c1-2-4-12-9(13(19)18-14(20)17-12)7-8-10(15)5-3-6-11(8)16/h3,5-6H,2,4,7H2,1H3,(H2,17,18,19,20)
InChIKeyMHGONLCYJZDFJX-UHFFFAOYSA-N
XLogP3.77
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950328
5-[(4-methylphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83955036
5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 83956002
5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950685
6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953335
5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163617363
6-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 24749495
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
2-(2-chloro-6-fluorophenyl)-N-methyl-1-(4-propylphenyl)ethanamine
CID 43484891

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83952905) is 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MHGONLCYJZDFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-2-4-12-9(13(19)18-14(20)17-12)7-8-10(15)5-3-6-11(8)16/h3,5-6H,2,4,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 312.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).