N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide

C12H12N6O3S — CID 145126709

IUPACN-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESNN=C(N)c1ccc(NC(=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N6O3S/c13-8(18-14)5-1-3-6(4-2-5)15-9(19)7-10(20)16-12(22)17-11(7)21/h1-4H,14H2,(H2,13,18)(H,15,19)(H3,16,17,20,21,22)
InChIKeyMGYPMUXLHZOXBF-UHFFFAOYSA-N
MW320.33 g/mol
LogP-0.03
Rot. Bonds3

About N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide

N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 145126709) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID145126709
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC NameN-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESNN=C(N)c1ccc(NC(=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N6O3S/c13-8(18-14)5-1-3-6(4-2-5)15-9(19)7-10(20)16-12(22)17-11(7)21/h1-4H,14H2,(H2,13,18)(H,15,19)(H3,16,17,20,21,22)
InChIKeyMGYPMUXLHZOXBF-UHFFFAOYSA-N
XLogP-0.03
TPSA162.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 145126709) is N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is NN=C(N)c1ccc(NC(=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is MGYPMUXLHZOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c13-8(18-14)5-1-3-6(4-2-5)15-9(19)7-10(20)16-12(22)17-11(7)21/h1-4H,14H2,(H2,13,18)(H,15,19)(H3,16,17,20,21,22).
What are the key properties of N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 320.33 g/mol, XLogP of -0.03, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 145126709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).