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

C6H8N4S2 — CID 13223192

IUPAC(2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(=S)[nH]c(C)n1
InChIInChI=1S/C6H8N4S2/c1-3-9-4(11)2-5(10-3)12-6(7)8/h2H,1H3,(H3,7,8)(H,9,10,11)
InChIKeyZHTJVHDGTFYCAR-UHFFFAOYSA-N
MW200.29 g/mol
LogP1.43
Rot. Bonds1

About (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate

(2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate (PubChem CID 13223192) has the molecular formula C6H8N4S2 and a molecular weight of 200.29 g/mol. Its IUPAC name is (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
PubChem CID13223192
Molecular FormulaC6H8N4S2
Molecular Weight200.29 g/mol
Exact Mass200.02
IUPAC Name(2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(=S)[nH]c(C)n1
InChIInChI=1S/C6H8N4S2/c1-3-9-4(11)2-5(10-3)12-6(7)8/h2H,1H3,(H3,7,8)(H,9,10,11)
InChIKeyZHTJVHDGTFYCAR-UHFFFAOYSA-N
XLogP1.43
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The IUPAC name of (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate (CID 13223192) is (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate.
What is the SMILES notation for (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The canonical SMILES for (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate is [H]/N=C(\N)Sc1cc(=S)[nH]c(C)n1.
What is the InChIKey of (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
The InChIKey is ZHTJVHDGTFYCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S2/c1-3-9-4(11)2-5(10-3)12-6(7)8/h2H,1H3,(H3,7,8)(H,9,10,11).
What are the key properties of (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate?
(2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate has a molecular weight of 200.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-sulfanylidene-1H-pyrimidin-4-yl) carbamimidothioate is sourced from PubChem (CID 13223192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).