6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione

C14H15ClN2OS — CID 106514766

IUPAC6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOc1ccc(Cl)cc1-c1[nH]cnc(=S)c1C(C)C
InChIInChI=1S/C14H15ClN2OS/c1-8(2)12-13(16-7-17-14(12)19)10-6-9(15)4-5-11(10)18-3/h4-8H,1-3H3,(H,16,17,19)
InChIKeyQHUHUOGEQSQIPS-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.59
Rot. Bonds3

About 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106514766) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106514766
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOc1ccc(Cl)cc1-c1[nH]cnc(=S)c1C(C)C
InChIInChI=1S/C14H15ClN2OS/c1-8(2)12-13(16-7-17-14(12)19)10-6-9(15)4-5-11(10)18-3/h4-8H,1-3H3,(H,16,17,19)
InChIKeyQHUHUOGEQSQIPS-UHFFFAOYSA-N
XLogP4.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.59
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

6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106514716
6-(5-chloro-2-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106514723
6-(4-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106520005
6-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106516821
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
6-(5-chloro-2-methoxyphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106514718
4-chloro-6-(5-chloro-2-methoxyphenyl)-2-propan-2-ylpyrimidine
CID 80952660
5-chloro-1-(5-chloro-2-methoxyphenyl)-2,3-dimethoxybenzene
CID 143319889
1-(5-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 134629660
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
5-(2-methoxy-5-methylphenyl)-1H-imidazol-4-amine
CID 82469801
5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514662

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106514766) is 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione is COc1ccc(Cl)cc1-c1[nH]cnc(=S)c1C(C)C.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QHUHUOGEQSQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-8(2)12-13(16-7-17-14(12)19)10-6-9(15)4-5-11(10)18-3/h4-8H,1-3H3,(H,16,17,19).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 294.81 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).