2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione

C16H27N3S — CID 82457550

IUPAC2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C16H27N3S/c1-2-3-4-8-11-17-14-12-15(20)19-16(18-14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,18,19,20)
InChIKeyHPPGIDYYHOZYNA-UHFFFAOYSA-N
MW293.48 g/mol
LogP5.18
Rot. Bonds7

About 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione (PubChem CID 82457550) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione
PubChem CID82457550
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C16H27N3S/c1-2-3-4-8-11-17-14-12-15(20)19-16(18-14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,18,19,20)
InChIKeyHPPGIDYYHOZYNA-UHFFFAOYSA-N
XLogP5.18
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.48
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hexylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione (CID 82457550) is 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The InChIKey is HPPGIDYYHOZYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-2-3-4-8-11-17-14-12-15(20)19-16(18-14)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione has a molecular weight of 293.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(hexylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).