[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate

C18H17Cl2N3O5S — CID 2742147

IUPAC[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=NNC(N)=S)cc(OC)c1OC
InChIInChI=1S/C18H17Cl2N3O5S/c1-25-13-5-9(6-14(26-2)16(13)27-3)17(24)28-15-10(8-22-23-18(21)29)4-11(19)7-12(15)20/h4-8H,1-3H3,(H3,21,23,29)
InChIKeyJTUSREPVZBBUHM-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.41
Rot. Bonds7

About [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate

[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate (PubChem CID 2742147) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
PubChem CID2742147
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=NNC(N)=S)cc(OC)c1OC
InChIInChI=1S/C18H17Cl2N3O5S/c1-25-13-5-9(6-14(26-2)16(13)27-3)17(24)28-15-10(8-22-23-18(21)29)4-11(19)7-12(15)20/h4-8H,1-3H3,(H3,21,23,29)
InChIKeyJTUSREPVZBBUHM-UHFFFAOYSA-N
XLogP3.41
TPSA104.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 23908283
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012949
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219

Frequently Asked Questions

What is the IUPAC name of [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate (CID 2742147) is [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=NNC(N)=S)cc(OC)c1OC.
What is the InChIKey of [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JTUSREPVZBBUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-25-13-5-9(6-14(26-2)16(13)27-3)17(24)28-15-10(8-22-23-18(21)29)4-11(19)7-12(15)20/h4-8H,1-3H3,(H3,21,23,29).
What are the key properties of [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate?
[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 458.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2742147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).