2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione

C9H14N2S2 — CID 106476521

IUPAC2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)CSCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S2/c1-7(2)5-13-6-8-10-4-3-9(12)11-8/h3-4,7H,5-6H2,1-2H3,(H,10,11,12)
InChIKeySLXPLOJMPULPGL-UHFFFAOYSA-N
MW214.36 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione

2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476521) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476521
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)CSCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S2/c1-7(2)5-13-6-8-10-4-3-9(12)11-8/h3-4,7H,5-6H2,1-2H3,(H,10,11,12)
InChIKeySLXPLOJMPULPGL-UHFFFAOYSA-N
XLogP3.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476521) is 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione is CC(C)CSCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is SLXPLOJMPULPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-7(2)5-13-6-8-10-4-3-9(12)11-8/h3-4,7H,5-6H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 214.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).