4,6-diamino-1-butylpyrimidine-2-thione

C8H14N4S — CID 19769305

IUPAC4,6-diamino-1-butylpyrimidine-2-thione
SMILESCCCCn1c(N)cc(N)nc1=S
InChIInChI=1S/C8H14N4S/c1-2-3-4-12-7(10)5-6(9)11-8(12)13/h5H,2-4,10H2,1H3,(H2,9,11,13)
InChIKeyPHUWJPOJHGIQKI-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.58
Rot. Bonds3

About 4,6-diamino-1-butylpyrimidine-2-thione

4,6-diamino-1-butylpyrimidine-2-thione (PubChem CID 19769305) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4,6-diamino-1-butylpyrimidine-2-thione.

Molecular Properties

Compound Name4,6-diamino-1-butylpyrimidine-2-thione
PubChem CID19769305
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name4,6-diamino-1-butylpyrimidine-2-thione
SMILESCCCCn1c(N)cc(N)nc1=S
InChIInChI=1S/C8H14N4S/c1-2-3-4-12-7(10)5-6(9)11-8(12)13/h5H,2-4,10H2,1H3,(H2,9,11,13)
InChIKeyPHUWJPOJHGIQKI-UHFFFAOYSA-N
XLogP1.58
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-1-butylpyrimidine-2-thione?
The IUPAC name of 4,6-diamino-1-butylpyrimidine-2-thione (CID 19769305) is 4,6-diamino-1-butylpyrimidine-2-thione.
What is the SMILES notation for 4,6-diamino-1-butylpyrimidine-2-thione?
The canonical SMILES for 4,6-diamino-1-butylpyrimidine-2-thione is CCCCn1c(N)cc(N)nc1=S.
What is the InChIKey of 4,6-diamino-1-butylpyrimidine-2-thione?
The InChIKey is PHUWJPOJHGIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-2-3-4-12-7(10)5-6(9)11-8(12)13/h5H,2-4,10H2,1H3,(H2,9,11,13).
What are the key properties of 4,6-diamino-1-butylpyrimidine-2-thione?
4,6-diamino-1-butylpyrimidine-2-thione has a molecular weight of 198.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-1-butylpyrimidine-2-thione is sourced from PubChem (CID 19769305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).