5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

C8H12N4O3S — CID 136973697

IUPAC5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESNc1c(NC2CCS(=O)(=O)C2)nc[nH]c1=O
InChIInChI=1S/C8H12N4O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3,9H2,(H2,10,11,12,13)
InChIKeyFBVVWMHWEPDQND-UHFFFAOYSA-N
MW244.28 g/mol
LogP-1.05
Rot. Bonds2

About 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136973697) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136973697
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESNc1c(NC2CCS(=O)(=O)C2)nc[nH]c1=O
InChIInChI=1S/C8H12N4O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3,9H2,(H2,10,11,12,13)
InChIKeyFBVVWMHWEPDQND-UHFFFAOYSA-N
XLogP-1.05
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136973697) is 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is Nc1c(NC2CCS(=O)(=O)C2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is FBVVWMHWEPDQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3,9H2,(H2,10,11,12,13).
What are the key properties of 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 244.28 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136973697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).