3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate

C15H23N3O5S — CID 50991087

IUPAC3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1O
InChIInChI=1S/C15H23N3O5S/c1-21-11-8-10(9-12(22-2)13(11)19)14(20)23-6-3-4-17-15(16)18-5-7-24/h8-9,19,24H,3-7H2,1-2H3,(H3,16,17,18)
InChIKeyPZMNXCCXYWATFG-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.79
Rot. Bonds9

About 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate

3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 50991087) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID50991087
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1O
InChIInChI=1S/C15H23N3O5S/c1-21-11-8-10(9-12(22-2)13(11)19)14(20)23-6-3-4-17-15(16)18-5-7-24/h8-9,19,24H,3-7H2,1-2H3,(H3,16,17,18)
InChIKeyPZMNXCCXYWATFG-UHFFFAOYSA-N
XLogP0.79
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 141344074
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate
CID 126649660
octyl 3,4,5-trimethoxybenzoate
CID 54343365
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate (CID 50991087) is 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1O.
What is the InChIKey of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is PZMNXCCXYWATFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-21-11-8-10(9-12(22-2)13(11)19)14(20)23-6-3-4-17-15(16)18-5-7-24/h8-9,19,24H,3-7H2,1-2H3,(H3,16,17,18).
What are the key properties of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate?
3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 357.43 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 50991087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).