4-sulfanyl-1H-pyrimidine-6-thione

C4H4N2S2 — CID 3971124

IUPAC4-sulfanyl-1H-pyrimidine-6-thione
SMILESS=c1cc(S)nc[nH]1
InChIInChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
InChIKeySMRZXQLPBYIIND-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.43
Rot. Bonds

About 4-sulfanyl-1H-pyrimidine-6-thione

4-sulfanyl-1H-pyrimidine-6-thione (PubChem CID 3971124) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 4-sulfanyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name4-sulfanyl-1H-pyrimidine-6-thione
PubChem CID3971124
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Name4-sulfanyl-1H-pyrimidine-6-thione
SMILESS=c1cc(S)nc[nH]1
InChIInChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)
InChIKeySMRZXQLPBYIIND-UHFFFAOYSA-N
XLogP1.43
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dihydropyrimidine-4-thione
CID 3978733
4,6-Pyrimidinedithiol, 2-amino-
CID 3034501
5-sulfanyl-1H-pyrimidine-6-thione
CID 58862924
5-deuterio-1H-pyrimidine-6-thione
CID 59374844
6-(Methylsulfanyl)pyrimidine-4(3H)-thione
CID 71381066
2-(methylamino)-4-sulfanyl-1H-pyrimidine-6-thione
CID 139949444
ethane;1H-pyrimidine-6-thione
CID 144155144
2-deuterio-1H-pyrimidine-6-thione
CID 155669308
(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
CID 130804209

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1H-pyrimidine-6-thione?
The IUPAC name of 4-sulfanyl-1H-pyrimidine-6-thione (CID 3971124) is 4-sulfanyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 4-sulfanyl-1H-pyrimidine-6-thione?
The canonical SMILES for 4-sulfanyl-1H-pyrimidine-6-thione is S=c1cc(S)nc[nH]1.
What is the InChIKey of 4-sulfanyl-1H-pyrimidine-6-thione?
The InChIKey is SMRZXQLPBYIIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8).
What are the key properties of 4-sulfanyl-1H-pyrimidine-6-thione?
4-sulfanyl-1H-pyrimidine-6-thione has a molecular weight of 144.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 3971124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).