5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione

C5H10N5S+ — CID 149116085

IUPAC5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione
SMILESCN(N)c1[nH]c[nH+]c(=S)c1N
InChIInChI=1S/C5H9N5S/c1-10(7)4-3(6)5(11)9-2-8-4/h2H,6-7H2,1H3,(H,8,9,11)/p+1
InChIKeyQYKBEOXJSUNXFC-UHFFFAOYSA-O
MW172.24 g/mol
LogP-0.55
Rot. Bonds1

About 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione

5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione (PubChem CID 149116085) has the molecular formula C5H10N5S+ and a molecular weight of 172.24 g/mol. Its IUPAC name is 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione.

Molecular Properties

Compound Name5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione
PubChem CID149116085
Molecular FormulaC5H10N5S+
Molecular Weight172.24 g/mol
Exact Mass172.07
IUPAC Name5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione
SMILESCN(N)c1[nH]c[nH+]c(=S)c1N
InChIInChI=1S/C5H9N5S/c1-10(7)4-3(6)5(11)9-2-8-4/h2H,6-7H2,1H3,(H,8,9,11)/p+1
InChIKeyQYKBEOXJSUNXFC-UHFFFAOYSA-O
XLogP-0.55
TPSA85.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione?
The IUPAC name of 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione (CID 149116085) is 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione.
What is the SMILES notation for 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione?
The canonical SMILES for 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione is CN(N)c1[nH]c[nH+]c(=S)c1N.
What is the InChIKey of 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione?
The InChIKey is QYKBEOXJSUNXFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N5S/c1-10(7)4-3(6)5(11)9-2-8-4/h2H,6-7H2,1H3,(H,8,9,11)/p+1.
What are the key properties of 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione?
5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione has a molecular weight of 172.24 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[amino(methyl)amino]-1H-pyrimidin-3-ium-4-thione is sourced from PubChem (CID 149116085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).