2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide

C7H11BrN2OS — CID 132648300

IUPAC2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide
SMILESBr.C#CCSC1=NCC(O)CN1
InChIInChI=1S/C7H10N2OS.BrH/c1-2-3-11-7-8-4-6(10)5-9-7;/h1,6,10H,3-5H2,(H,8,9);1H
InChIKeyDHHJTQJHFPRQFM-UHFFFAOYSA-N
MW251.15 g/mol
LogP0.25
Rot. Bonds1

About 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide

2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide (PubChem CID 132648300) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide
PubChem CID132648300
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide
SMILESBr.C#CCSC1=NCC(O)CN1
InChIInChI=1S/C7H10N2OS.BrH/c1-2-3-11-7-8-4-6(10)5-9-7;/h1,6,10H,3-5H2,(H,8,9);1H
InChIKeyDHHJTQJHFPRQFM-UHFFFAOYSA-N
XLogP0.25
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide?
The IUPAC name of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide (CID 132648300) is 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide?
The canonical SMILES for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide is Br.C#CCSC1=NCC(O)CN1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide?
The InChIKey is DHHJTQJHFPRQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS.BrH/c1-2-3-11-7-8-4-6(10)5-9-7;/h1,6,10H,3-5H2,(H,8,9);1H.
What are the key properties of 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide?
2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide has a molecular weight of 251.15 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide is sourced from PubChem (CID 132648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).