3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide

C12H11BrN4O2S — CID 102774932

IUPAC3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2nccc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C12H11BrN4O2S/c13-9-5-7(11(19)17-14)1-2-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18)
InChIKeyVUTRLILIGHWWIA-UHFFFAOYSA-N
MW355.22 g/mol
LogP1.43
Rot. Bonds4

About 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide

3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide (PubChem CID 102774932) has the molecular formula C12H11BrN4O2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
PubChem CID102774932
Molecular FormulaC12H11BrN4O2S
Molecular Weight355.22 g/mol
Exact Mass353.98
IUPAC Name3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2nccc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C12H11BrN4O2S/c13-9-5-7(11(19)17-14)1-2-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18)
InChIKeyVUTRLILIGHWWIA-UHFFFAOYSA-N
XLogP1.43
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide (CID 102774932) is 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(CSc2nccc(=O)[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is VUTRLILIGHWWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S/c13-9-5-7(11(19)17-14)1-2-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18).
What are the key properties of 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 355.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 102774932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).