5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione

C13H13ClN2S — CID 54287133

IUPAC5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione
SMILESCc1nc(=S)[nH]c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-8-12(9(2)16-13(17)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyRUXRCKLRIQGCQV-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.00
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione

5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione (PubChem CID 54287133) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione
PubChem CID54287133
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione
SMILESCc1nc(=S)[nH]c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-8-12(9(2)16-13(17)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyRUXRCKLRIQGCQV-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methyl]-2,6-dimethyl-1H-pyrimidine-4-thione
CID 16642971
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135617939
2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478260
4-chloro-2-[(4-chlorophenyl)methyl]-5-ethyl-6-methylpyrimidine
CID 54898228
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 136780202
6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273286
2-(5-chloro-2-methoxyanilino)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 136779002
2-[(4-chlorophenyl)methyl]-1,3,5-trimethylbenzene
CID 24763942
2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
CID 2766814
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione (CID 54287133) is 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione is Cc1nc(=S)[nH]c(C)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione?
The InChIKey is RUXRCKLRIQGCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-8-12(9(2)16-13(17)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione?
5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione has a molecular weight of 264.78 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 54287133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).