[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate

C17H16ClN3O4S — CID 6280542

IUPAC[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Cl)cc(/C=N\NC(N)=S)cc2OC)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-23-12-5-3-11(4-6-12)16(22)25-15-13(18)7-10(8-14(15)24-2)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-
InChIKeyHRLFNGAWUNNBER-UKWGHVSLSA-N
MW393.85 g/mol
LogP2.74
Rot. Bonds6

About [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate (PubChem CID 6280542) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
PubChem CID6280542
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Cl)cc(/C=N\NC(N)=S)cc2OC)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-23-12-5-3-11(4-6-12)16(22)25-15-13(18)7-10(8-14(15)24-2)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-
InChIKeyHRLFNGAWUNNBER-UKWGHVSLSA-N
XLogP2.74
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219
[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
CID 2742147
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 6133035
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872513
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate (CID 6280542) is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\NC(N)=S)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is HRLFNGAWUNNBER-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-23-12-5-3-11(4-6-12)16(22)25-15-13(18)7-10(8-14(15)24-2)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-.
What are the key properties of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate?
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 393.85 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 6280542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).