methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate

C19H21N3O5S — CID 5499320

IUPACmethyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-
InChIKeyGMGLAYQWZCOBKG-JAIQZWGSSA-N
MW403.46 g/mol
LogP2.82
Rot. Bonds7

About methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate

methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 5499320) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID5499320
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-
InChIKeyGMGLAYQWZCOBKG-JAIQZWGSSA-N
XLogP2.82
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate with MolForge

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Related Compounds

1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 135688760
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
4-(cyclopropanecarbonylamino)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4506667
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate (CID 5499320) is methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)N/N=C\c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is GMGLAYQWZCOBKG-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-.
What are the key properties of methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 403.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 5499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).