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

C12H21N3S — CID 82457207

IUPAC2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C12H21N3S/c1-3-5-6-7-8-13-11-9-12(16)15-10(4-2)14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyGMKVCLHRKBYDFP-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.69
Rot. Bonds7

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

2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione (PubChem CID 82457207) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
PubChem CID82457207
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C12H21N3S/c1-3-5-6-7-8-13-11-9-12(16)15-10(4-2)14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyGMKVCLHRKBYDFP-UHFFFAOYSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.69
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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Related Compounds

2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
2-amino-6-(butylamino)-1H-pyrimidine-4-thione
CID 3668605
2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
CID 82457231
6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457376
6-(nonylamino)-1H-pyrimidine-2,4-dione
CID 146025741
2-ethyl-6-[(2-fluorophenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457241
2-(2-methylpropyl)-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457647
6-(cyclopentylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457343
2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457360
6-(dodecylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 12782102
6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
CID 170716414

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione (CID 82457207) is 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(CC)[nH]1.
What is the InChIKey of 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The InChIKey is GMKVCLHRKBYDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-5-6-7-8-13-11-9-12(16)15-10(4-2)14-11/h9H,3-8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione?
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).