2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine

C13H14N2S — CID 2804385

IUPAC2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESC#CCSc1ccccc1C1=NCCCN1
InChIInChI=1S/C13H14N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h1,3-4,6-7H,5,8-10H2,(H,14,15)
InChIKeyINAIBZSAAISUFO-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.15
Rot. Bonds3

About 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine

2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 2804385) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID2804385
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESC#CCSc1ccccc1C1=NCCCN1
InChIInChI=1S/C13H14N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h1,3-4,6-7H,5,8-10H2,(H,14,15)
InChIKeyINAIBZSAAISUFO-UHFFFAOYSA-N
XLogP2.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine (CID 2804385) is 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine is C#CCSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is INAIBZSAAISUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h1,3-4,6-7H,5,8-10H2,(H,14,15).
What are the key properties of 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 230.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 2804385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).