4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide

C9H8N4O2S — CID 107409646

IUPAC4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1
InChIInChI=1S/C9H8N4O2S/c10-7(16)5-1-3-6(4-2-5)13-8(14)11-12-9(13)15/h1-4H,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyCSKJGYPUEYQLRL-UHFFFAOYSA-N
MW236.26 g/mol
LogP-0.51
Rot. Bonds2

About 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide

4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide (PubChem CID 107409646) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide
PubChem CID107409646
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1
InChIInChI=1S/C9H8N4O2S/c10-7(16)5-1-3-6(4-2-5)13-8(14)11-12-9(13)15/h1-4H,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyCSKJGYPUEYQLRL-UHFFFAOYSA-N
XLogP-0.51
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide?
The IUPAC name of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide (CID 107409646) is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide is NC(=S)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide?
The InChIKey is CSKJGYPUEYQLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c10-7(16)5-1-3-6(4-2-5)13-8(14)11-12-9(13)15/h1-4H,(H2,10,16)(H,11,14)(H,12,15).
What are the key properties of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide?
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide has a molecular weight of 236.26 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107409646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).