6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

C14H15ClN2S — CID 106515442

IUPAC6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2Cl)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H15ClN2S/c1-8(2)13-16-12(9(3)14(18)17-13)10-6-4-5-7-11(10)15/h4-8H,1-3H3,(H,16,17,18)
InChIKeyCUEIKRMJUICMOV-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.89
Rot. Bonds2

About 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106515442) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106515442
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2Cl)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H15ClN2S/c1-8(2)13-16-12(9(3)14(18)17-13)10-6-4-5-7-11(10)15/h4-8H,1-3H3,(H,16,17,18)
InChIKeyCUEIKRMJUICMOV-UHFFFAOYSA-N
XLogP4.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.89
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-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519290
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106517645
5-methyl-2-propan-2-yl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517774
6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106521028
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106518446
6-(4-fluoro-3-methylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515067
2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
6-(2-chlorophenyl)-2-methyl-1H-pyrimidine-4-thione
CID 106515465
methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 13290682
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523019

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106515442) is 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2Cl)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is CUEIKRMJUICMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c1-8(2)13-16-12(9(3)14(18)17-13)10-6-4-5-7-11(10)15/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 278.81 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).