1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea

C9H8N6O4S — CID 3307746

IUPAC1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea
SMILESO=c1[nH]cc(NC(=S)Nc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C9H8N6O4S/c16-5-3(1-10-7(18)14-5)12-9(20)13-4-2-11-8(19)15-6(4)17/h1-2H,(H2,12,13,20)(H2,10,14,16,18)(H2,11,15,17,19)
InChIKeyYPENQIUYDOYXEF-UHFFFAOYSA-N
MW296.27 g/mol
LogP-1.75
Rot. Bonds2

About 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea

1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea (PubChem CID 3307746) has the molecular formula C9H8N6O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea.

Molecular Properties

Compound Name1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea
PubChem CID3307746
Molecular FormulaC9H8N6O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea
SMILESO=c1[nH]cc(NC(=S)Nc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C9H8N6O4S/c16-5-3(1-10-7(18)14-5)12-9(20)13-4-2-11-8(19)15-6(4)17/h1-2H,(H2,12,13,20)(H2,10,14,16,18)(H2,11,15,17,19)
InChIKeyYPENQIUYDOYXEF-UHFFFAOYSA-N
XLogP-1.75
TPSA155.50 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.27
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea?
The IUPAC name of 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea (CID 3307746) is 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea.
What is the SMILES notation for 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea?
The canonical SMILES for 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea is O=c1[nH]cc(NC(=S)Nc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea?
The InChIKey is YPENQIUYDOYXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O4S/c16-5-3(1-10-7(18)14-5)12-9(20)13-4-2-11-8(19)15-6(4)17/h1-2H,(H2,12,13,20)(H2,10,14,16,18)(H2,11,15,17,19).
What are the key properties of 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea?
1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea has a molecular weight of 296.27 g/mol, XLogP of -1.75, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4-dioxo-1H-pyrimidin-5-yl)thiourea is sourced from PubChem (CID 3307746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).