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

C4H6N2S2 — CID 3003874

IUPAC4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC=CC(S)N1
InChIInChI=1S/C4H6N2S2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)
InChIKeySVNDHXSUYLREMK-UHFFFAOYSA-N
MW146.24 g/mol
LogP0.23
Rot. Bonds

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

4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 3003874) has the molecular formula C4H6N2S2 and a molecular weight of 146.24 g/mol. Its IUPAC name is 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID3003874
Molecular FormulaC4H6N2S2
Molecular Weight146.24 g/mol
Exact Mass146.00
IUPAC Name4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC=CC(S)N1
InChIInChI=1S/C4H6N2S2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)
InChIKeySVNDHXSUYLREMK-UHFFFAOYSA-N
XLogP0.23
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.24
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 3003874) is 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione is S=C1NC=CC(S)N1.
What is the InChIKey of 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is SVNDHXSUYLREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8).
What are the key properties of 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione?
4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 146.24 g/mol, XLogP of 0.23, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 3003874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).