2-bromo-1H-pyrimidine-6-thione

C4H3BrN2S — CID 144798509

IUPAC2-bromo-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Br)[nH]1
InChIInChI=1S/C4H3BrN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyFNVNBTKGIMEFPG-UHFFFAOYSA-N
MW191.05 g/mol
LogP1.90
Rot. Bonds

About 2-bromo-1H-pyrimidine-6-thione

2-bromo-1H-pyrimidine-6-thione (PubChem CID 144798509) has the molecular formula C4H3BrN2S and a molecular weight of 191.05 g/mol. Its IUPAC name is 2-bromo-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-bromo-1H-pyrimidine-6-thione
PubChem CID144798509
Molecular FormulaC4H3BrN2S
Molecular Weight191.05 g/mol
Exact Mass189.92
IUPAC Name2-bromo-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Br)[nH]1
InChIInChI=1S/C4H3BrN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyFNVNBTKGIMEFPG-UHFFFAOYSA-N
XLogP1.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.05
LogP ≤ 51.90
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

1,4-Dihydropyrimidine-4-thione
CID 3978733
2-Aminopyrimidine-4(1H)-thione
CID 4377786
Thiochloropyrimidine
CID 45080351
2-fluoro-1H-pyrimidine-6-thione
CID 144798533
2-phosphoroso-1H-pyrimidine-6-thione
CID 21655703
5-deuterio-1H-pyrimidine-6-thione
CID 59374844
4-Sulfanylpyrimidine-2-carbonitrile
CID 130587384
CID 145480016
CID 145480016
2-deuterio-1H-pyrimidine-6-thione
CID 155669308
2-iodo-1H-pyrimidine-6-thione
CID 169948436
sodium;2-amino-1H-pyrimidine-6-thione;hydride
CID 175285103
CID 176106208
CID 176106208

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1H-pyrimidine-6-thione?
The IUPAC name of 2-bromo-1H-pyrimidine-6-thione (CID 144798509) is 2-bromo-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-bromo-1H-pyrimidine-6-thione?
The canonical SMILES for 2-bromo-1H-pyrimidine-6-thione is S=c1ccnc(Br)[nH]1.
What is the InChIKey of 2-bromo-1H-pyrimidine-6-thione?
The InChIKey is FNVNBTKGIMEFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8).
What are the key properties of 2-bromo-1H-pyrimidine-6-thione?
2-bromo-1H-pyrimidine-6-thione has a molecular weight of 191.05 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1H-pyrimidine-6-thione is sourced from PubChem (CID 144798509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).