2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione

C8H15N5S — CID 130009881

IUPAC2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C8H15N5S/c1-2-3-4-11-6-5(9)7(14)13-8(10)12-6/h2-4,9H2,1H3,(H4,10,11,12,13,14)
InChIKeyWDXSOTHTZNRWHS-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.52
Rot. Bonds4

About 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione

2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione (PubChem CID 130009881) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione
PubChem CID130009881
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione
SMILESCCCCNc1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C8H15N5S/c1-2-3-4-11-6-5(9)7(14)13-8(10)12-6/h2-4,9H2,1H3,(H4,10,11,12,13,14)
InChIKeyWDXSOTHTZNRWHS-UHFFFAOYSA-N
XLogP1.52
TPSA92.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione (CID 130009881) is 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione is CCCCNc1[nH]c(N)nc(=S)c1N.
What is the InChIKey of 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione?
The InChIKey is WDXSOTHTZNRWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-2-3-4-11-6-5(9)7(14)13-8(10)12-6/h2-4,9H2,1H3,(H4,10,11,12,13,14).
What are the key properties of 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione?
2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione has a molecular weight of 213.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-6-(butylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 130009881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).