N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide

C13H13N5O3S — CID 135718348

IUPACN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESNc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N5O3S/c14-9-6-10(19)16-13(15-9)22-7-11(20)17-18-12(21)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,20)(H,18,21)(H3,14,15,16,19)
InChIKeyIXKZHAUJBFVIBN-UHFFFAOYSA-N
MW319.35 g/mol
LogP-0.09
Rot. Bonds4

About N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide

N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 135718348) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID135718348
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESNc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N5O3S/c14-9-6-10(19)16-13(15-9)22-7-11(20)17-18-12(21)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,20)(H,18,21)(H3,14,15,16,19)
InChIKeyIXKZHAUJBFVIBN-UHFFFAOYSA-N
XLogP-0.09
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide (CID 135718348) is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide is Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1.
What is the InChIKey of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is IXKZHAUJBFVIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c14-9-6-10(19)16-13(15-9)22-7-11(20)17-18-12(21)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,20)(H,18,21)(H3,14,15,16,19).
What are the key properties of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide?
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 319.35 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 135718348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).