[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate

C16H16N4O2S — CID 175038054

IUPAC[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate
SMILESNNC(=S)NN=Cc1cccc(OC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H16N4O2S/c17-19-16(23)20-18-11-13-7-4-8-14(9-13)22-15(21)10-12-5-2-1-3-6-12/h1-9,11H,10,17H2,(H2,19,20,23)
InChIKeyRIQWAOXKIPDPHW-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.51
Rot. Bonds5

About [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate

[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate (PubChem CID 175038054) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate
PubChem CID175038054
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate
SMILESNNC(=S)NN=Cc1cccc(OC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H16N4O2S/c17-19-16(23)20-18-11-13-7-4-8-14(9-13)22-15(21)10-12-5-2-1-3-6-12/h1-9,11H,10,17H2,(H2,19,20,23)
InChIKeyRIQWAOXKIPDPHW-UHFFFAOYSA-N
XLogP1.51
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate 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

1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6261655
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401

Frequently Asked Questions

What is the IUPAC name of [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate?
The IUPAC name of [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate (CID 175038054) is [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate?
The canonical SMILES for [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate is NNC(=S)NN=Cc1cccc(OC(=O)Cc2ccccc2)c1.
What is the InChIKey of [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate?
The InChIKey is RIQWAOXKIPDPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-19-16(23)20-18-11-13-7-4-8-14(9-13)22-15(21)10-12-5-2-1-3-6-12/h1-9,11H,10,17H2,(H2,19,20,23).
What are the key properties of [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate?
[3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate has a molecular weight of 328.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(aminocarbamothioylhydrazinylidene)methyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 175038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).