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

C11H9BrN2S2 — CID 106476364

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSc2ccccc2Br)[nH]1
InChIInChI=1S/C11H9BrN2S2/c12-8-3-1-2-4-9(8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyXSNOCAGLVNCESR-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.19
Rot. Bonds3

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

2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (PubChem CID 106476364) has the molecular formula C11H9BrN2S2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
PubChem CID106476364
Molecular FormulaC11H9BrN2S2
Molecular Weight313.25 g/mol
Exact Mass311.94
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSc2ccccc2Br)[nH]1
InChIInChI=1S/C11H9BrN2S2/c12-8-3-1-2-4-9(8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyXSNOCAGLVNCESR-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.19
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-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 66144099
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363
N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66143136
2-(1H-imidazol-2-ylmethylsulfanyl)aniline
CID 130603993
2-[(2-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 66144618
3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole
CID 102618710
4-[(2-bromophenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 55192891
N-[[2-[(2-bromophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]cyclopropanamine
CID 66145080
3-[1-amino-2-(2-bromophenyl)sulfanylethyl]pyridin-2-amine
CID 66145426

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (CID 106476364) is 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione is S=c1ccnc(CSc2ccccc2Br)[nH]1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The InChIKey is XSNOCAGLVNCESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S2/c12-8-3-1-2-4-9(8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione has a molecular weight of 313.25 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).