2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide

C20H24N4O3S — CID 168535689

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(C=NNC(N)=S)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-2-26-18-12-16(13-23-24-20(21)28)8-9-17(18)27-14-19(25)22-11-10-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,25)(H3,21,24,28)
InChIKeyIOKRGSIFBBWBLA-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.99
Rot. Bonds10

About 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 168535689) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID168535689
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(C=NNC(N)=S)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-2-26-18-12-16(13-23-24-20(21)28)8-9-17(18)27-14-19(25)22-11-10-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,25)(H3,21,24,28)
InChIKeyIOKRGSIFBBWBLA-UHFFFAOYSA-N
XLogP1.99
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
N'-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 8989116
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126253676
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 2396035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 168535689) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is CCOc1cc(C=NNC(N)=S)ccc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is IOKRGSIFBBWBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-26-18-12-16(13-23-24-20(21)28)8-9-17(18)27-14-19(25)22-11-10-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,25)(H3,21,24,28).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 168535689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).