2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione

C12H11ClN2S2 — CID 106475713

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C12H11ClN2S2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyBPXKYEQAGGRELX-UHFFFAOYSA-N
MW282.82 g/mol
LogP4.39
Rot. Bonds3

About 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione

2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475713) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475713
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C12H11ClN2S2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyBPXKYEQAGGRELX-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.39
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

2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475206
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481391
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316784
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481920
3,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 63539043
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione (CID 106475713) is 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BPXKYEQAGGRELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 282.82 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).