N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide

C22H28N4O3S — CID 18292993

IUPACN-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N4O3S/c1-5-23-21(27)14-29-19-11-6-16(12-20(19)28-4)13-24-26-22(30)25-18-9-7-17(8-10-18)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,23,27)(H2,25,26,30)/b24-13+
InChIKeyJMAQWFBNWCWKEH-ZMOGYAJESA-N
MW428.56 g/mol
LogP3.65
Rot. Bonds9

About N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide

N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 18292993) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
PubChem CID18292993
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N4O3S/c1-5-23-21(27)14-29-19-11-6-16(12-20(19)28-4)13-24-26-22(30)25-18-9-7-17(8-10-18)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,23,27)(H2,25,26,30)/b24-13+
InChIKeyJMAQWFBNWCWKEH-ZMOGYAJESA-N
XLogP3.65
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.65
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

methyl N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 6910037
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 6906637
N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6909357
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
4-(diethylamino)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 7928987
2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4045866
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
N'-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 4032618

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide (CID 18292993) is N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide is CCNC(=O)COc1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide?
The InChIKey is JMAQWFBNWCWKEH-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-23-21(27)14-29-19-11-6-16(12-20(19)28-4)13-24-26-22(30)25-18-9-7-17(8-10-18)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,23,27)(H2,25,26,30)/b24-13+.
What are the key properties of N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide?
N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 428.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 18292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).