5-amino-6-(butylamino)-1H-pyrimidine-4-thione

C8H14N4S — CID 16640893

IUPAC5-amino-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1[nH]cnc(=S)c1N
InChIInChI=1S/C8H14N4S/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyOBOCPLUTKIPDQI-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.93
Rot. Bonds4

About 5-amino-6-(butylamino)-1H-pyrimidine-4-thione

5-amino-6-(butylamino)-1H-pyrimidine-4-thione (PubChem CID 16640893) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-amino-6-(butylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-amino-6-(butylamino)-1H-pyrimidine-4-thione
PubChem CID16640893
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name5-amino-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1[nH]cnc(=S)c1N
InChIInChI=1S/C8H14N4S/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyOBOCPLUTKIPDQI-UHFFFAOYSA-N
XLogP1.93
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.93
H-Bond Donors ≤ 53
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 5-amino-6-(butylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 5-amino-6-(butylamino)-1H-pyrimidine-4-thione (CID 16640893) is 5-amino-6-(butylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-amino-6-(butylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-amino-6-(butylamino)-1H-pyrimidine-4-thione is CCCCNc1[nH]cnc(=S)c1N.
What is the InChIKey of 5-amino-6-(butylamino)-1H-pyrimidine-4-thione?
The InChIKey is OBOCPLUTKIPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-amino-6-(butylamino)-1H-pyrimidine-4-thione?
5-amino-6-(butylamino)-1H-pyrimidine-4-thione has a molecular weight of 198.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(butylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 16640893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).