[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate

C19H23N3O4S3 — CID 3623626

IUPAC[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate
SMILESCc1ccc(OCCNC(=S)SCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23N3O4S3/c1-14-3-7-16(8-4-14)26-12-11-20-19(27)28-13-18(23)21-22-29(24,25)17-9-5-15(2)6-10-17/h3-10,22H,11-13H2,1-2H3,(H,20,27)(H,21,23)
InChIKeyZOFNQHOQCILLRZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.30
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate

[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate (PubChem CID 3623626) has the molecular formula C19H23N3O4S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate
PubChem CID3623626
Molecular FormulaC19H23N3O4S3
Molecular Weight453.61 g/mol
Exact Mass453.09
IUPAC Name[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate
SMILESCc1ccc(OCCNC(=S)SCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23N3O4S3/c1-14-3-7-16(8-4-14)26-12-11-20-19(27)28-13-18(23)21-22-29(24,25)17-9-5-15(2)6-10-17/h3-10,22H,11-13H2,1-2H3,(H,20,27)(H,21,23)
InChIKeyZOFNQHOQCILLRZ-UHFFFAOYSA-N
XLogP2.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
2-(4-ethylphenoxy)-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 3374893
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 36506005
3-chloro-N'-(4-methylphenyl)sulfonylpropanehydrazide
CID 25208609
2-(3,4-dimethylphenyl)sulfanyl-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9243979
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
CID 11065699
1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
CID 3116496
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
N-[4-[2-(4-methylphenoxy)ethylsulfamoyl]phenyl]acetamide
CID 2604521
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211535

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate (CID 3623626) is [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate is Cc1ccc(OCCNC(=S)SCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate?
The InChIKey is ZOFNQHOQCILLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S3/c1-14-3-7-16(8-4-14)26-12-11-20-19(27)28-13-18(23)21-22-29(24,25)17-9-5-15(2)6-10-17/h3-10,22H,11-13H2,1-2H3,(H,20,27)(H,21,23).
What are the key properties of [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate?
[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate has a molecular weight of 453.61 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate is sourced from PubChem (CID 3623626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).