2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione

C8H12N2S2 — CID 106476434

IUPAC2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)SCc1nccc(=S)[nH]1
InChIInChI=1S/C8H12N2S2/c1-6(2)12-5-7-9-4-3-8(11)10-7/h3-4,6H,5H2,1-2H3,(H,9,10,11)
InChIKeyQUTZVULVJOGPFW-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.78
Rot. Bonds3

About 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione

2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476434) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476434
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)SCc1nccc(=S)[nH]1
InChIInChI=1S/C8H12N2S2/c1-6(2)12-5-7-9-4-3-8(11)10-7/h3-4,6H,5H2,1-2H3,(H,9,10,11)
InChIKeyQUTZVULVJOGPFW-UHFFFAOYSA-N
XLogP2.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476364
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363
2-butan-2-yl-1H-pyrimidine-6-thione
CID 106476513
2-(6-sulfanylidene-1H-pyrimidin-2-yl)acetic acid
CID 70472734
5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
CID 146611775
2-methyl-1H-pyrimidine-6-thione
CID 5371496
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
CID 4600808
2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
CID 106476426
2-(dimethylamino)-1H-pyrimidine-6-thione
CID 64829651
2-(2-propan-2-yloxypropan-2-yl)-1H-pyrimidine-6-thione
CID 130991755

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476434) is 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione is CC(C)SCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is QUTZVULVJOGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-6(2)12-5-7-9-4-3-8(11)10-7/h3-4,6H,5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 200.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).