2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine

C8H11N7S — CID 141261421

IUPAC2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine
SMILESNc1cc(=S)nc(N)[nH]1.Nc1ncccn1
InChIInChI=1S/C4H6N4S.C4H5N3/c5-2-1-3(9)8-4(6)7-2;5-4-6-2-1-3-7-4/h1H,(H5,5,6,7,8,9);1-3H,(H2,5,6,7)
InChIKeyOWZHJIMWFTZVHT-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.36
Rot. Bonds

About 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine

2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine (PubChem CID 141261421) has the molecular formula C8H11N7S and a molecular weight of 237.29 g/mol. Its IUPAC name is 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine.

Molecular Properties

Compound Name2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine
PubChem CID141261421
Molecular FormulaC8H11N7S
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Name2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine
SMILESNc1cc(=S)nc(N)[nH]1.Nc1ncccn1
InChIInChI=1S/C4H6N4S.C4H5N3/c5-2-1-3(9)8-4(6)7-2;5-4-6-2-1-3-7-4/h1H,(H5,5,6,7,8,9);1-3H,(H2,5,6,7)
InChIKeyOWZHJIMWFTZVHT-UHFFFAOYSA-N
XLogP0.36
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine?
The IUPAC name of 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine (CID 141261421) is 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine.
What is the SMILES notation for 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine?
The canonical SMILES for 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine is Nc1cc(=S)nc(N)[nH]1.Nc1ncccn1.
What is the InChIKey of 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine?
The InChIKey is OWZHJIMWFTZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4S.C4H5N3/c5-2-1-3(9)8-4(6)7-2;5-4-6-2-1-3-7-4/h1H,(H5,5,6,7,8,9);1-3H,(H2,5,6,7).
What are the key properties of 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine?
2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine has a molecular weight of 237.29 g/mol, XLogP of 0.36, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-1H-pyrimidine-4-thione;pyrimidin-2-amine is sourced from PubChem (CID 141261421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).