4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one

C14H15ClN2OS — CID 114791065

IUPAC4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(Sc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C14H15ClN2OS/c1-14(2,3)9-4-6-10(7-5-9)19-13-11(15)12(18)16-8-17-13/h4-8H,1-3H3,(H,16,17,18)
InChIKeyNBRIVCVOOSNOCB-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.87
Rot. Bonds2

About 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one

4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 114791065) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID114791065
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(Sc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C14H15ClN2OS/c1-14(2,3)9-4-6-10(7-5-9)19-13-11(15)12(18)16-8-17-13/h4-8H,1-3H3,(H,16,17,18)
InChIKeyNBRIVCVOOSNOCB-UHFFFAOYSA-N
XLogP3.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791314
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-pyridin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791008
5-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 114791282
6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114574008
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574122
3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one
CID 15593672
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
CID 43153071
5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 114791175

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one (CID 114791065) is 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one is CC(C)(C)c1ccc(Sc2nc[nH]c(=O)c2Cl)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is NBRIVCVOOSNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-14(2,3)9-4-6-10(7-5-9)19-13-11(15)12(18)16-8-17-13/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one?
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one has a molecular weight of 294.81 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114791065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).