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

C9H13N3O3S — CID 136956664

IUPAC4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-4-8(10-6-11-9)12-7-2-1-3-16(14,15)5-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyCHJWNMLDMDUFQN-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.24
Rot. Bonds2

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

4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136956664) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136956664
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-4-8(10-6-11-9)12-7-2-1-3-16(14,15)5-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyCHJWNMLDMDUFQN-UHFFFAOYSA-N
XLogP-0.24
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one (CID 136956664) is 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one is O=c1cc(NC2CCCS(=O)(=O)C2)nc[nH]1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is CHJWNMLDMDUFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9-4-8(10-6-11-9)12-7-2-1-3-16(14,15)5-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13).
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one?
4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 243.29 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).