2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

C12H13Cl2N3O3S — CID 6044123

IUPAC2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O3S/c1-2-15-12(21)17-16-5-7-3-8(13)11(9(14)4-7)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,15,17,21)/b16-5-
InChIKeyQDIADQSXJSZTNC-BNCCVWRVSA-N
MW350.23 g/mol
LogP2.27
Rot. Bonds6

About 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 6044123) has the molecular formula C12H13Cl2N3O3S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID6044123
Molecular FormulaC12H13Cl2N3O3S
Molecular Weight350.23 g/mol
Exact Mass349.01
IUPAC Name2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O3S/c1-2-15-12(21)17-16-5-7-3-8(13)11(9(14)4-7)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,15,17,21)/b16-5-
InChIKeyQDIADQSXJSZTNC-BNCCVWRVSA-N
XLogP2.27
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
2-[2,6-dichloro-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990106
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 3953279
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989936

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (CID 6044123) is 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is CCNC(=S)N/N=C\c1cc(Cl)c(OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is QDIADQSXJSZTNC-BNCCVWRVSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3S/c1-2-15-12(21)17-16-5-7-3-8(13)11(9(14)4-7)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,15,17,21)/b16-5-.
What are the key properties of 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 350.23 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6044123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).