3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C18H19N3O5S — CID 20846797

IUPAC3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-19-21-18(27)20-13-6-4-5-12(9-13)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10+
InChIKeySNZVVGUQFPVOMK-VXLYETTFSA-N
MW389.43 g/mol
LogP2.73
Rot. Bonds7

About 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 20846797) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID20846797
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-19-21-18(27)20-13-6-4-5-12(9-13)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10+
InChIKeySNZVVGUQFPVOMK-VXLYETTFSA-N
XLogP2.73
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 20846797) is 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is SNZVVGUQFPVOMK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-19-21-18(27)20-13-6-4-5-12(9-13)17(22)23/h4-10H,1-3H3,(H,22,23)(H2,20,21,27)/b19-10+.
What are the key properties of 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 20846797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).