5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione

C16H21BrN2S — CID 106480807

IUPAC5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
SMILESCC12CC3CC(C)(C1)CC(c1ncc(Br)c(=S)[nH]1)(C3)C2
InChIInChI=1S/C16H21BrN2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13-18-6-11(17)12(20)19-13/h6,10H,3-5,7-9H2,1-2H3,(H,18,19,20)
InChIKeyWMTHRIBIADUXJR-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.15
Rot. Bonds1

About 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione

5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione (PubChem CID 106480807) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
PubChem CID106480807
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
SMILESCC12CC3CC(C)(C1)CC(c1ncc(Br)c(=S)[nH]1)(C3)C2
InChIInChI=1S/C16H21BrN2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13-18-6-11(17)12(20)19-13/h6,10H,3-5,7-9H2,1-2H3,(H,18,19,20)
InChIKeyWMTHRIBIADUXJR-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione (CID 106480807) is 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione is CC12CC3CC(C)(C1)CC(c1ncc(Br)c(=S)[nH]1)(C3)C2.
What is the InChIKey of 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The InChIKey is WMTHRIBIADUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)13-18-6-11(17)12(20)19-13/h6,10H,3-5,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione has a molecular weight of 353.33 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).