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

C14H15ClN2S — CID 106478260

IUPAC2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1C
InChIInChI=1S/C14H15ClN2S/c1-3-12-9(2)14(18)17-13(16-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyKKZLEEMIAWOVQW-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.25
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478260) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478260
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1C
InChIInChI=1S/C14H15ClN2S/c1-3-12-9(2)14(18)17-13(16-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyKKZLEEMIAWOVQW-UHFFFAOYSA-N
XLogP4.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.25
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

2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478204
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478147
2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
CID 2766814
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-1H-pyrimidine-4-thione
CID 16642971
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106478199
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione
CID 54287133
2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476692
2-[(4-chlorophenyl)methyl]-5-methyl-4-thiophen-2-yl-1H-imidazole
CID 71145033
6-ethyl-5-methyl-2-(2-phenylpropan-2-yl)-1H-pyrimidine-4-thione
CID 106478164
4,6-dichloro-2-[(4-chlorophenyl)methyl]-5-methylpyrimidine
CID 63612652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478260) is 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is KKZLEEMIAWOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c1-3-12-9(2)14(18)17-13(16-12)8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 278.81 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).