[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate

C12H14ClN3O3S — CID 19617998

IUPAC[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(C)=O
InChIInChI=1S/C12H14ClN3O3S/c1-3-18-10-5-8(6-15-16-12(14)20)4-9(13)11(10)19-7(2)17/h4-6H,3H2,1-2H3,(H3,14,16,20)/b15-6+
InChIKeyHNBMOXMIYPEMAD-GIDUJCDVSA-N
MW315.78 g/mol
LogP1.83
Rot. Bonds5

About [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate

[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate (PubChem CID 19617998) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
PubChem CID19617998
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(C)=O
InChIInChI=1S/C12H14ClN3O3S/c1-3-18-10-5-8(6-15-16-12(14)20)4-9(13)11(10)19-7(2)17/h4-6H,3H2,1-2H3,(H3,14,16,20)/b15-6+
InChIKeyHNBMOXMIYPEMAD-GIDUJCDVSA-N
XLogP1.83
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.83
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19617673
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
CID 126020491
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate (CID 19617998) is [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate is CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(C)=O.
What is the InChIKey of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate?
The InChIKey is HNBMOXMIYPEMAD-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-3-18-10-5-8(6-15-16-12(14)20)4-9(13)11(10)19-7(2)17/h4-6H,3H2,1-2H3,(H3,14,16,20)/b15-6+.
What are the key properties of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate?
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate has a molecular weight of 315.78 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate is sourced from PubChem (CID 19617998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).