2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione

C13H20N2S — CID 106476398

IUPAC2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)C1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C13H20N2S/c1-9(2)10-3-5-11(6-4-10)13-14-8-7-12(16)15-13/h7-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZCHPRJARAPBBQS-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.07
Rot. Bonds2

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

2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476398) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476398
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)C1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C13H20N2S/c1-9(2)10-3-5-11(6-4-10)13-14-8-7-12(16)15-13/h7-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZCHPRJARAPBBQS-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.07
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-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione (CID 106476398) is 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione is CC(C)C1CCC(c2nccc(=S)[nH]2)CC1.
What is the InChIKey of 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is ZCHPRJARAPBBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)10-3-5-11(6-4-10)13-14-8-7-12(16)15-13/h7-11H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 236.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).