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

C11H9ClN2S2 — CID 106476481

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H9ClN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyOOHKFZMBULXAPB-UHFFFAOYSA-N
MW268.79 g/mol
LogP4.08
Rot. Bonds3

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

2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (PubChem CID 106476481) has the molecular formula C11H9ClN2S2 and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
PubChem CID106476481
Molecular FormulaC11H9ClN2S2
Molecular Weight268.79 g/mol
Exact Mass267.99
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H9ClN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyOOHKFZMBULXAPB-UHFFFAOYSA-N
XLogP4.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 54.08
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-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363
2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475713
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316784
2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475206
2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476364
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
CID 79245716
[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methanol
CID 66148333

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (CID 106476481) is 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione is S=c1ccnc(CSc2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The InChIKey is OOHKFZMBULXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione has a molecular weight of 268.79 g/mol, XLogP of 4.08, 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]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).