4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

C19H21N3O4S — CID 6068565

IUPAC4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCCNC(=S)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H21N3O4S/c1-3-20-19(27)22-21-11-14-6-9-16(17(10-14)25-2)26-12-13-4-7-15(8-5-13)18(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)(H2,20,22,27)/b21-11-
InChIKeyHGFZYFWNDNHRAE-NHDPSOOVSA-N
MW387.46 g/mol
LogP2.79
Rot. Bonds8

About 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 6068565) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID6068565
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCCNC(=S)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H21N3O4S/c1-3-20-19(27)22-21-11-14-6-9-16(17(10-14)25-2)26-12-13-4-7-15(8-5-13)18(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)(H2,20,22,27)/b21-11-
InChIKeyHGFZYFWNDNHRAE-NHDPSOOVSA-N
XLogP2.79
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.79
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

1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 6068565) is 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is CCNC(=S)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is HGFZYFWNDNHRAE-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-20-19(27)22-21-11-14-6-9-16(17(10-14)25-2)26-12-13-4-7-15(8-5-13)18(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)(H2,20,22,27)/b21-11-.
What are the key properties of 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 6068565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).