2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide

C11H15N5O5S2 — CID 135697642

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H15N5O5S2/c12-7-3-8(17)16-11(14-7)22-4-9(18)15-10(19)13-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H3,12,14,16,17)(H2,13,15,18,19)
InChIKeyCEIYVVZKFZYJSE-UHFFFAOYSA-N
MW361.41 g/mol
LogP-1.54
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide (PubChem CID 135697642) has the molecular formula C11H15N5O5S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
PubChem CID135697642
Molecular FormulaC11H15N5O5S2
Molecular Weight361.41 g/mol
Exact Mass361.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H15N5O5S2/c12-7-3-8(17)16-11(14-7)22-4-9(18)15-10(19)13-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H3,12,14,16,17)(H2,13,15,18,19)
InChIKeyCEIYVVZKFZYJSE-UHFFFAOYSA-N
XLogP-1.54
TPSA164.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide 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 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide (CID 135697642) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)NC(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The InChIKey is CEIYVVZKFZYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5S2/c12-7-3-8(17)16-11(14-7)22-4-9(18)15-10(19)13-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H3,12,14,16,17)(H2,13,15,18,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide has a molecular weight of 361.41 g/mol, XLogP of -1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide is sourced from PubChem (CID 135697642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).