[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

C21H16ClN3O2S — CID 1117179

IUPAC[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=S)Nc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h1-14H,(H2,24,25,28)
InChIKeyNRGJWELMSUUSGD-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.88
Rot. Bonds5

About [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 1117179) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
PubChem CID1117179
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=S)Nc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h1-14H,(H2,24,25,28)
InChIKeyNRGJWELMSUUSGD-UHFFFAOYSA-N
XLogP4.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.88
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 45054925
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 3128400
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-(hydroxyiminomethyl)phenyl] 2-chlorobenzoate
CID 880858
[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
CID 6897896
(4-methanehydrazonoylphenyl) 2-chlorobenzoate
CID 168530478

Frequently Asked Questions

What is the IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (CID 1117179) is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(C=NNC(=S)Nc2ccccc2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is NRGJWELMSUUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h1-14H,(H2,24,25,28).
What are the key properties of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate has a molecular weight of 409.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 1117179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).