2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione

C6H12N4S — CID 19095456

IUPAC2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione
SMILESCCN1C(=S)C=C(N)NC1N
InChIInChI=1S/C6H12N4S/c1-2-10-5(11)3-4(7)9-6(10)8/h3,6,9H,2,7-8H2,1H3
InChIKeyYSOWLUFLYXBKTR-UHFFFAOYSA-N
MW172.26 g/mol
LogP-0.72
Rot. Bonds1

About 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione

2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione (PubChem CID 19095456) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione.

Molecular Properties

Compound Name2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione
PubChem CID19095456
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione
SMILESCCN1C(=S)C=C(N)NC1N
InChIInChI=1S/C6H12N4S/c1-2-10-5(11)3-4(7)9-6(10)8/h3,6,9H,2,7-8H2,1H3
InChIKeyYSOWLUFLYXBKTR-UHFFFAOYSA-N
XLogP-0.72
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-ethyl-1,2-dihydropyrimidine-4-thione?
The IUPAC name of 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione (CID 19095456) is 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione.
What is the SMILES notation for 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione?
The canonical SMILES for 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione is CCN1C(=S)C=C(N)NC1N.
What is the InChIKey of 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione?
The InChIKey is YSOWLUFLYXBKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-2-10-5(11)3-4(7)9-6(10)8/h3,6,9H,2,7-8H2,1H3.
What are the key properties of 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione?
2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione has a molecular weight of 172.26 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3-ethyl-1,2-dihydropyrimidine-4-thione is sourced from PubChem (CID 19095456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).