[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C16H15N3O2S — CID 5426343

IUPAC[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(/C=N\NC(N)=S)c2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-5-7-13(8-6-11)15(20)21-14-4-2-3-12(9-14)10-18-19-16(17)22/h2-10H,1H3,(H3,17,19,22)/b18-10-
InChIKeyYOOWMYMKJSPEPK-ZDLGFXPLSA-N
MW313.38 g/mol
LogP2.38
Rot. Bonds4

About [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 5426343) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID5426343
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(/C=N\NC(N)=S)c2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-5-7-13(8-6-11)15(20)21-14-4-2-3-12(9-14)10-18-19-16(17)22/h2-10H,1H3,(H3,17,19,22)/b18-10-
InChIKeyYOOWMYMKJSPEPK-ZDLGFXPLSA-N
XLogP2.38
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.38
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'}

Analyze [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19659836
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4175696
(3-formylphenyl) 4-methylbenzoate
CID 807171
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
4-methyl-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509128
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 5426343) is [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(/C=N\NC(N)=S)c2)cc1.
What is the InChIKey of [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is YOOWMYMKJSPEPK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-5-7-13(8-6-11)15(20)21-14-4-2-3-12(9-14)10-18-19-16(17)22/h2-10H,1H3,(H3,17,19,22)/b18-10-.
What are the key properties of [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 313.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).