2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

C16H27N3OS — CID 82457558

IUPAC2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)OCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C16H27N3OS/c1-12(2)20-10-6-9-17-14-11-15(21)19-16(18-14)13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyQSOHSUOZQSFFJY-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.41
Rot. Bonds7

About 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457558) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457558
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(C)OCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C16H27N3OS/c1-12(2)20-10-6-9-17-14-11-15(21)19-16(18-14)13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyQSOHSUOZQSFFJY-UHFFFAOYSA-N
XLogP4.41
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione (CID 82457558) is 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is CC(C)OCCCNc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is QSOHSUOZQSFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)20-10-6-9-17-14-11-15(21)19-16(18-14)13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 309.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).