2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile

C5H3N3O2S — CID 87113714

IUPAC2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H3N3O2S/c6-1-2-3(9)7-5(10)8-4(2)11/h(H3,7,8,9,10,11)
InChIKeyIHZUNTQSYXPNIC-UHFFFAOYSA-N
MW169.16 g/mol
LogP-0.78
Rot. Bonds

About 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile

2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 87113714) has the molecular formula C5H3N3O2S and a molecular weight of 169.16 g/mol. Its IUPAC name is 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID87113714
Molecular FormulaC5H3N3O2S
Molecular Weight169.16 g/mol
Exact Mass168.99
IUPAC Name2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H3N3O2S/c6-1-2-3(9)7-5(10)8-4(2)11/h(H3,7,8,9,10,11)
InChIKeyIHZUNTQSYXPNIC-UHFFFAOYSA-N
XLogP-0.78
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile 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-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile (CID 87113714) is 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(S)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is IHZUNTQSYXPNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O2S/c6-1-2-3(9)7-5(10)8-4(2)11/h(H3,7,8,9,10,11).
What are the key properties of 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile?
2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 169.16 g/mol, XLogP of -0.78, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 87113714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).