2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine

C8H12N2S — CID 15126450

IUPAC2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine
SMILESC#CCN1CCCN=C1SC
InChIInChI=1S/C8H12N2S/c1-3-6-10-7-4-5-9-8(10)11-2/h1H,4-7H2,2H3
InChIKeyWZLIQPQWNXQFOQ-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.04
Rot. Bonds1

About 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine

2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine (PubChem CID 15126450) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine
PubChem CID15126450
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine
SMILESC#CCN1CCCN=C1SC
InChIInChI=1S/C8H12N2S/c1-3-6-10-7-4-5-9-8(10)11-2/h1H,4-7H2,2H3
InChIKeyWZLIQPQWNXQFOQ-UHFFFAOYSA-N
XLogP1.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 3371191
1-Methyl-2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydroiodide
CID 12397474
1-ethyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 12504520
2-methylsulfanyl-1-propan-2-yl-5,6-dihydro-4H-pyrimidine
CID 12504521
methyl N'-cyano-N-ethyl-N-propylcarbamimidothioate
CID 80489876
methyl N'-cyano-N-methyl-N-prop-2-ynylcarbamimidothioate
CID 81797568
methyl N'-cyano-N-propyl-N-prop-2-ynylcarbamimidothioate
CID 81797574
methyl N'-cyano-N-ethyl-N-prop-2-ynylcarbamimidothioate
CID 81797797

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine (CID 15126450) is 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine is C#CCN1CCCN=C1SC.
What is the InChIKey of 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine?
The InChIKey is WZLIQPQWNXQFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-6-10-7-4-5-9-8(10)11-2/h1H,4-7H2,2H3.
What are the key properties of 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine?
2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine has a molecular weight of 168.26 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-prop-2-ynyl-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 15126450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).