2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione

C14H22N2S — CID 106476475

IUPAC2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)C1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C14H22N2S/c1-14(2,3)11-6-4-10(5-7-11)13-15-9-8-12(17)16-13/h8-11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyUHHGLQPKCZNPBS-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.46
Rot. Bonds1

About 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione

2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476475) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476475
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)C1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C14H22N2S/c1-14(2,3)11-6-4-10(5-7-11)13-15-9-8-12(17)16-13/h8-11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyUHHGLQPKCZNPBS-UHFFFAOYSA-N
XLogP4.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione (CID 106476475) is 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione is CC(C)(C)C1CCC(c2nccc(=S)[nH]2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is UHHGLQPKCZNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-14(2,3)11-6-4-10(5-7-11)13-15-9-8-12(17)16-13/h8-11H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione?
2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 250.41 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).