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

C12H18N2OS — CID 106476496

IUPAC2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCCCC1
InChIInChI=1S/C12H18N2OS/c1-2-15-12(7-4-3-5-8-12)11-13-9-6-10(16)14-11/h6,9H,2-5,7-8H2,1H3,(H,13,14,16)
InChIKeyREYSANHYTXPMBH-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.34
Rot. Bonds3

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

2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476496) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476496
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCCCC1
InChIInChI=1S/C12H18N2OS/c1-2-15-12(7-4-3-5-8-12)11-13-9-6-10(16)14-11/h6,9H,2-5,7-8H2,1H3,(H,13,14,16)
InChIKeyREYSANHYTXPMBH-UHFFFAOYSA-N
XLogP3.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.34
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-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione (CID 106476496) is 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione is CCOC1(c2nccc(=S)[nH]2)CCCCC1.
What is the InChIKey of 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is REYSANHYTXPMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-15-12(7-4-3-5-8-12)11-13-9-6-10(16)14-11/h6,9H,2-5,7-8H2,1H3,(H,13,14,16).
What are the key properties of 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione?
2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 238.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).