methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate

C33H30N6O5S2 — CID 6832033

IUPACmethyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN=C(C(=NNC(=S)Nc2ccc(C(=O)OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H30N6O5S2/c1-42-27-19-13-22(14-20-27)29(37-39-33(46)35-26-17-11-24(12-18-26)31(41)44-3)28(21-7-5-4-6-8-21)36-38-32(45)34-25-15-9-23(10-16-25)30(40)43-2/h4-20H,1-3H3,(H2,34,38,45)(H2,35,39,46)
InChIKeyVTXDBVLTMRQIFT-UHFFFAOYSA-N
MW654.77 g/mol
LogP5.35
Rot. Bonds10

About methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate

methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate (PubChem CID 6832033) has the molecular formula C33H30N6O5S2 and a molecular weight of 654.77 g/mol. Its IUPAC name is methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
PubChem CID6832033
Molecular FormulaC33H30N6O5S2
Molecular Weight654.77 g/mol
Exact Mass654.17
IUPAC Namemethyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN=C(C(=NNC(=S)Nc2ccc(C(=O)OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H30N6O5S2/c1-42-27-19-13-22(14-20-27)29(37-39-33(46)35-26-17-11-24(12-18-26)31(41)44-3)28(21-7-5-4-6-8-21)36-38-32(45)34-25-15-9-23(10-16-25)30(40)43-2/h4-20H,1-3H3,(H2,34,38,45)(H2,35,39,46)
InChIKeyVTXDBVLTMRQIFT-UHFFFAOYSA-N
XLogP5.35
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate 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

anisole;methyl 4-methoxybenzoate
CID 158093995
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 4585414
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate (CID 6832033) is methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NN=C(C(=NNC(=S)Nc2ccc(C(=O)OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate?
The InChIKey is VTXDBVLTMRQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O5S2/c1-42-27-19-13-22(14-20-27)29(37-39-33(46)35-26-17-11-24(12-18-26)31(41)44-3)28(21-7-5-4-6-8-21)36-38-32(45)34-25-15-9-23(10-16-25)30(40)43-2/h4-20H,1-3H3,(H2,34,38,45)(H2,35,39,46).
What are the key properties of methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate?
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate has a molecular weight of 654.77 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate is sourced from PubChem (CID 6832033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).