2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide

C12H11N3O2S — CID 43120914

IUPAC2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O2S/c13-11(18)9-4-2-1-3-8(9)7-15-6-5-10(16)14-12(15)17/h1-6H,7H2,(H2,13,18)(H,14,16,17)
InChIKeyKIJPYNZEJHLXOZ-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.22
Rot. Bonds3

About 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide

2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 43120914) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide
PubChem CID43120914
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O2S/c13-11(18)9-4-2-1-3-8(9)7-15-6-5-10(16)14-12(15)17/h1-6H,7H2,(H2,13,18)(H,14,16,17)
InChIKeyKIJPYNZEJHLXOZ-UHFFFAOYSA-N
XLogP0.22
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
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 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide (CID 43120914) is 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccccc1Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is KIJPYNZEJHLXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(18)9-4-2-1-3-8(9)7-15-6-5-10(16)14-12(15)17/h1-6H,7H2,(H2,13,18)(H,14,16,17).
What are the key properties of 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide?
2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 261.31 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 43120914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).