2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide

C18H18N6O3S3 — CID 87109102

IUPAC2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide
SMILESCc1nc2cnccc2c(=S)n1NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C18H18N6O3S3/c1-12-20-15-10-19-9-8-14(15)18(29)24(12)22-30(26,27)11-16(25)21-23(2)17(28)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,21,25)
InChIKeyZGGWUQCHAUGHON-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.68
Rot. Bonds5

About 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide

2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide (PubChem CID 87109102) has the molecular formula C18H18N6O3S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide
PubChem CID87109102
Molecular FormulaC18H18N6O3S3
Molecular Weight462.58 g/mol
Exact Mass462.06
IUPAC Name2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide
SMILESCc1nc2cnccc2c(=S)n1NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C18H18N6O3S3/c1-12-20-15-10-19-9-8-14(15)18(29)24(12)22-30(26,27)11-16(25)21-23(2)17(28)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,21,25)
InChIKeyZGGWUQCHAUGHON-UHFFFAOYSA-N
XLogP1.68
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide?
The IUPAC name of 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide (CID 87109102) is 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide?
The canonical SMILES for 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide is Cc1nc2cnccc2c(=S)n1NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1.
What is the InChIKey of 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide?
The InChIKey is ZGGWUQCHAUGHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S3/c1-12-20-15-10-19-9-8-14(15)18(29)24(12)22-30(26,27)11-16(25)21-23(2)17(28)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,21,25).
What are the key properties of 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide?
2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide is sourced from PubChem (CID 87109102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).