4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate

C5H5N4OS- — CID 7201262

IUPAC4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate
SMILESNN=C([O-])c1cc(=S)nc[nH]1
InChIInChI=1S/C5H6N4OS/c6-9-5(10)3-1-4(11)8-2-7-3/h1-2H,6H2,(H,9,10)(H,7,8,11)/p-1
InChIKeyRLQBSHPGQINXAV-UHFFFAOYSA-M
MW169.19 g/mol
LogP-0.88
Rot. Bonds1

About 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate

4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate (PubChem CID 7201262) has the molecular formula C5H5N4OS- and a molecular weight of 169.19 g/mol. Its IUPAC name is 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate.

Molecular Properties

Compound Name4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate
PubChem CID7201262
Molecular FormulaC5H5N4OS-
Molecular Weight169.19 g/mol
Exact Mass169.02
IUPAC Name4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate
SMILESNN=C([O-])c1cc(=S)nc[nH]1
InChIInChI=1S/C5H6N4OS/c6-9-5(10)3-1-4(11)8-2-7-3/h1-2H,6H2,(H,9,10)(H,7,8,11)/p-1
InChIKeyRLQBSHPGQINXAV-UHFFFAOYSA-M
XLogP-0.88
TPSA90.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate 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 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate?
The IUPAC name of 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate (CID 7201262) is 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate.
What is the SMILES notation for 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate?
The canonical SMILES for 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate is NN=C([O-])c1cc(=S)nc[nH]1.
What is the InChIKey of 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate?
The InChIKey is RLQBSHPGQINXAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N4OS/c6-9-5(10)3-1-4(11)8-2-7-3/h1-2H,6H2,(H,9,10)(H,7,8,11)/p-1.
What are the key properties of 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate?
4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate has a molecular weight of 169.19 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-1H-pyrimidine-6-carbohydrazonate is sourced from PubChem (CID 7201262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).