3,4-dihydro-1H-pyrimidine-2-thione

C4H6N2S — CID 5260030

IUPAC3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC=CCN1
InChIInChI=1S/C4H6N2S/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
InChIKeyMBOCEPWYDNXEKN-UHFFFAOYSA-N
MW114.17 g/mol
LogP-0.02
Rot. Bonds

About 3,4-dihydro-1H-pyrimidine-2-thione

3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 5260030) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID5260030
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC=CCN1
InChIInChI=1S/C4H6N2S/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
InChIKeyMBOCEPWYDNXEKN-UHFFFAOYSA-N
XLogP-0.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 3,4-dihydro-1H-pyrimidine-2-thione (CID 5260030) is 3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 3,4-dihydro-1H-pyrimidine-2-thione is S=C1NC=CCN1.
What is the InChIKey of 3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is MBOCEPWYDNXEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7).
What are the key properties of 3,4-dihydro-1H-pyrimidine-2-thione?
3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 114.17 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 5260030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).