[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

C16H15N3O3S — CID 958120

IUPAC[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-7-5-12(6-8-13)15(20)22-14-4-2-3-11(9-14)10-18-19-16(17)23/h2-10H,1H3,(H3,17,19,23)
InChIKeyLKSANSVOYIELCV-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.08
Rot. Bonds5

About [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 958120) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID958120
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-7-5-12(6-8-13)15(20)22-14-4-2-3-11(9-14)10-18-19-16(17)23/h2-10H,1H3,(H3,17,19,23)
InChIKeyLKSANSVOYIELCV-UHFFFAOYSA-N
XLogP2.08
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.08
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

[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[3-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 3792883
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3870967
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169

Frequently Asked Questions

What is the IUPAC name of [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (CID 958120) is [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=NNC(N)=S)c2)cc1.
What is the InChIKey of [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is LKSANSVOYIELCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-7-5-12(6-8-13)15(20)22-14-4-2-3-11(9-14)10-18-19-16(17)23/h2-10H,1H3,(H3,17,19,23).
What are the key properties of [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 329.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 958120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).