3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide

C10H9BrN4O3S — CID 63778341

IUPAC3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H9BrN4O3S/c11-6-4-15(10(18)13-8(6)16)3-5-1-2-19-7(5)9(17)14-12/h1-2,4H,3,12H2,(H,14,17)(H,13,16,18)
InChIKeyROFRWRQSNLOSKR-UHFFFAOYSA-N
MW345.18 g/mol
LogP0.01
Rot. Bonds3

About 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide

3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide (PubChem CID 63778341) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide
PubChem CID63778341
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H9BrN4O3S/c11-6-4-15(10(18)13-8(6)16)3-5-1-2-19-7(5)9(17)14-12/h1-2,4H,3,12H2,(H,14,17)(H,13,16,18)
InChIKeyROFRWRQSNLOSKR-UHFFFAOYSA-N
XLogP0.01
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide?
The IUPAC name of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide (CID 63778341) is 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide?
The canonical SMILES for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide is NNC(=O)c1sccc1Cn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide?
The InChIKey is ROFRWRQSNLOSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c11-6-4-15(10(18)13-8(6)16)3-5-1-2-19-7(5)9(17)14-12/h1-2,4H,3,12H2,(H,14,17)(H,13,16,18).
What are the key properties of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide?
3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide has a molecular weight of 345.18 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 63778341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).