2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C22H24N6O4S — CID 168535793

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1cc(C=NNC(N)=S)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N6O4S/c1-14-20(21(30)28(27(14)2)16-7-5-4-6-8-16)25-19(29)13-32-17-10-9-15(11-18(17)31-3)12-24-26-22(23)33/h4-12H,13H2,1-3H3,(H,25,29)(H3,23,26,33)
InChIKeyLTPWLRKTNAFTFA-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.68
Rot. Bonds8

About 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 168535793) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID168535793
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1cc(C=NNC(N)=S)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N6O4S/c1-14-20(21(30)28(27(14)2)16-7-5-4-6-8-16)25-19(29)13-32-17-10-9-15(11-18(17)31-3)12-24-26-22(23)33/h4-12H,13H2,1-3H3,(H,25,29)(H3,23,26,33)
InChIKeyLTPWLRKTNAFTFA-UHFFFAOYSA-N
XLogP1.68
TPSA124.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618922
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 168627659
[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535385
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575411
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethoxy]benzamide
CID 7283899
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4160044
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 168535793) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1cc(C=NNC(N)=S)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is LTPWLRKTNAFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14-20(21(30)28(27(14)2)16-7-5-4-6-8-16)25-19(29)13-32-17-10-9-15(11-18(17)31-3)12-24-26-22(23)33/h4-12H,13H2,1-3H3,(H,25,29)(H3,23,26,33).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 468.54 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 168535793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).