4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione

C14H11BrN2S2 — CID 2885579

IUPAC4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2cccs2)=CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C14H11BrN2S2/c15-10-5-3-9(4-6-10)11-8-12(17-14(18)16-11)13-2-1-7-19-13/h1-8,11H,(H2,16,17,18)
InChIKeyQGFRSHALIWYLOH-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.07
Rot. Bonds2

About 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione

4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 2885579) has the molecular formula C14H11BrN2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID2885579
Molecular FormulaC14H11BrN2S2
Molecular Weight351.29 g/mol
Exact Mass349.95
IUPAC Name4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2cccs2)=CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C14H11BrN2S2/c15-10-5-3-9(4-6-10)11-8-12(17-14(18)16-11)13-2-1-7-19-13/h1-8,11H,(H2,16,17,18)
InChIKeyQGFRSHALIWYLOH-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
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 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione (CID 2885579) is 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione is S=C1NC(c2cccs2)=CC(c2ccc(Br)cc2)N1.
What is the InChIKey of 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is QGFRSHALIWYLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S2/c15-10-5-3-9(4-6-10)11-8-12(17-14(18)16-11)13-2-1-7-19-13/h1-8,11H,(H2,16,17,18).
What are the key properties of 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione?
4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 351.29 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 2885579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).