4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione

C8H12N4S — CID 88894721

IUPAC4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione
SMILESC=CCNc1cn(C)c(=S)nc1N
InChIInChI=1S/C8H12N4S/c1-3-4-10-6-5-12(2)8(13)11-7(6)9/h3,5,10H,1,4H2,2H3,(H2,9,11,13)
InChIKeyXCDWTWZUZULOPU-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.33
Rot. Bonds3

About 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione

4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione (PubChem CID 88894721) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione
PubChem CID88894721
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione
SMILESC=CCNc1cn(C)c(=S)nc1N
InChIInChI=1S/C8H12N4S/c1-3-4-10-6-5-12(2)8(13)11-7(6)9/h3,5,10H,1,4H2,2H3,(H2,9,11,13)
InChIKeyXCDWTWZUZULOPU-UHFFFAOYSA-N
XLogP1.33
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione?
The IUPAC name of 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione (CID 88894721) is 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione?
The canonical SMILES for 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione is C=CCNc1cn(C)c(=S)nc1N.
What is the InChIKey of 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione?
The InChIKey is XCDWTWZUZULOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-3-4-10-6-5-12(2)8(13)11-7(6)9/h3,5,10H,1,4H2,2H3,(H2,9,11,13).
What are the key properties of 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione?
4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione has a molecular weight of 196.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-5-(prop-2-enylamino)pyrimidine-2-thione is sourced from PubChem (CID 88894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).