2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C10H16N2S2 — CID 106475536

IUPAC2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-4-14-6-9-11-8(7(2)3)5-10(13)12-9/h5,7H,4,6H2,1-3H3,(H,11,12,13)
InChIKeyOYECQJQGUZGDAC-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.52
Rot. Bonds4

About 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475536) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475536
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-4-14-6-9-11-8(7(2)3)5-10(13)12-9/h5,7H,4,6H2,1-3H3,(H,11,12,13)
InChIKeyOYECQJQGUZGDAC-UHFFFAOYSA-N
XLogP3.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.52
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-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475536) is 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCSCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OYECQJQGUZGDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-4-14-6-9-11-8(7(2)3)5-10(13)12-9/h5,7H,4,6H2,1-3H3,(H,11,12,13).
What are the key properties of 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 228.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).