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

C13H21N3S — CID 82457491

IUPAC2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-2-3-4-5-8-14-11-9-12(17)16-13(15-11)10-6-7-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyYSHHIJYIHBZTAI-UHFFFAOYSA-N
MW251.40 g/mol
LogP4.01
Rot. Bonds7

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

2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione (PubChem CID 82457491) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione
PubChem CID82457491
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C2CC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-2-3-4-5-8-14-11-9-12(17)16-13(15-11)10-6-7-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyYSHHIJYIHBZTAI-UHFFFAOYSA-N
XLogP4.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 54.01
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-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione (CID 82457491) is 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione?
The InChIKey is YSHHIJYIHBZTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-3-4-5-8-14-11-9-12(17)16-13(15-11)10-6-7-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione?
2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(hexylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).