2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

C14H18ClN3O4S — CID 4038892

IUPAC2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C14H18ClN3O4S/c1-3-16-14(23)18-17-7-9-5-10(15)13(22-8-12(19)20)11(6-9)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,16,18,23)
InChIKeyLCYAPSXCIBKEOH-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.02
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 4038892) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID4038892
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C14H18ClN3O4S/c1-3-16-14(23)18-17-7-9-5-10(15)13(22-8-12(19)20)11(6-9)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,16,18,23)
InChIKeyLCYAPSXCIBKEOH-UHFFFAOYSA-N
XLogP2.02
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.02
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

2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989936
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-oxo-2-(prop-2-enylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989937

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (CID 4038892) is 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is CCNC(=S)NN=Cc1cc(Cl)c(OCC(=O)O)c(OCC)c1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is LCYAPSXCIBKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-3-16-14(23)18-17-7-9-5-10(15)13(22-8-12(19)20)11(6-9)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H2,16,18,23).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 359.84 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 4038892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).