N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide

C23H22N4O4S2 — CID 123544487

IUPACN'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide
SMILESCN(NC(=O)c1cc(=O)cc(C(O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1
InChIInChI=1S/C23H22N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14,20,24,29H,1-2H3,(H,25,30)
InChIKeyPCSUFIZLCYBLQS-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.40
Rot. Bonds6

About N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide

N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide (PubChem CID 123544487) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide
PubChem CID123544487
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC NameN'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide
SMILESCN(NC(=O)c1cc(=O)cc(C(O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1
InChIInChI=1S/C23H22N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14,20,24,29H,1-2H3,(H,25,30)
InChIKeyPCSUFIZLCYBLQS-UHFFFAOYSA-N
XLogP2.40
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide?
The IUPAC name of N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide (CID 123544487) is N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide.
What is the SMILES notation for N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide?
The canonical SMILES for N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide is CN(NC(=O)c1cc(=O)cc(C(O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1.
What is the InChIKey of N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide?
The InChIKey is PCSUFIZLCYBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14,20,24,29H,1-2H3,(H,25,30).
What are the key properties of N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide?
N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide has a molecular weight of 482.59 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarbonothioyl)-6-[[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-hydroxymethyl]-N'-methyl-4-oxopyran-2-carbohydrazide is sourced from PubChem (CID 123544487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).