3-sulfanyl-2,6-dihydro-1H-pyrimidine

C4H8N2S — CID 149433373

IUPAC3-sulfanyl-2,6-dihydro-1H-pyrimidine
SMILESSN1C=CCNC1
InChIInChI=1S/C4H8N2S/c7-6-3-1-2-5-4-6/h1,3,5,7H,2,4H2
InChIKeyDXMVZJXPMWOVIC-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.21
Rot. Bonds

About 3-sulfanyl-2,6-dihydro-1H-pyrimidine

3-sulfanyl-2,6-dihydro-1H-pyrimidine (PubChem CID 149433373) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is 3-sulfanyl-2,6-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name3-sulfanyl-2,6-dihydro-1H-pyrimidine
PubChem CID149433373
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Name3-sulfanyl-2,6-dihydro-1H-pyrimidine
SMILESSN1C=CCNC1
InChIInChI=1S/C4H8N2S/c7-6-3-1-2-5-4-6/h1,3,5,7H,2,4H2
InChIKeyDXMVZJXPMWOVIC-UHFFFAOYSA-N
XLogP0.21
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2,6-dihydro-1H-pyrimidine?
The IUPAC name of 3-sulfanyl-2,6-dihydro-1H-pyrimidine (CID 149433373) is 3-sulfanyl-2,6-dihydro-1H-pyrimidine.
What is the SMILES notation for 3-sulfanyl-2,6-dihydro-1H-pyrimidine?
The canonical SMILES for 3-sulfanyl-2,6-dihydro-1H-pyrimidine is SN1C=CCNC1.
What is the InChIKey of 3-sulfanyl-2,6-dihydro-1H-pyrimidine?
The InChIKey is DXMVZJXPMWOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S/c7-6-3-1-2-5-4-6/h1,3,5,7H,2,4H2.
What are the key properties of 3-sulfanyl-2,6-dihydro-1H-pyrimidine?
3-sulfanyl-2,6-dihydro-1H-pyrimidine has a molecular weight of 116.19 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2,6-dihydro-1H-pyrimidine is sourced from PubChem (CID 149433373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).