(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate

C5H6N4S2 — CID 130804209

IUPAC(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(=S)[nH]cn1
InChIInChI=1S/C5H6N4S2/c6-5(7)11-4-1-3(10)8-2-9-4/h1-2H,(H3,6,7)(H,8,9,10)
InChIKeyOKTSKHLNBPDRSV-UHFFFAOYSA-N
MW186.27 g/mol
LogP1.12
Rot. Bonds1

About (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate

(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate (PubChem CID 130804209) has the molecular formula C5H6N4S2 and a molecular weight of 186.27 g/mol. Its IUPAC name is (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
PubChem CID130804209
Molecular FormulaC5H6N4S2
Molecular Weight186.27 g/mol
Exact Mass186.00
IUPAC Name(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(=S)[nH]cn1
InChIInChI=1S/C5H6N4S2/c6-5(7)11-4-1-3(10)8-2-9-4/h1-2H,(H3,6,7)(H,8,9,10)
InChIKeyOKTSKHLNBPDRSV-UHFFFAOYSA-N
XLogP1.12
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,6-Pyrimidinedithiol
CID 3971124
2-[(6-sulfanylidene-1H-pyrimidin-4-yl)sulfanyl]ethanimidamide
CID 15159451
6-(Methylsulfanyl)pyrimidine-4(3H)-thione
CID 71381066
(2-amino-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
CID 14893050

Frequently Asked Questions

What is the IUPAC name of (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The IUPAC name of (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate (CID 130804209) is (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate.
What is the SMILES notation for (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The canonical SMILES for (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate is [H]/N=C(\N)Sc1cc(=S)[nH]cn1.
What is the InChIKey of (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The InChIKey is OKTSKHLNBPDRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S2/c6-5(7)11-4-1-3(10)8-2-9-4/h1-2H,(H3,6,7)(H,8,9,10).
What are the key properties of (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
(6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate has a molecular weight of 186.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate is sourced from PubChem (CID 130804209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).