3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate

C22H29N3O5S — CID 141344074

IUPAC3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H29N3O5S/c1-27-18-13-17(21(26)29-11-6-9-24-22(23)25-10-12-31)14-19(28-2)20(18)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,31H,6,9-12,15H2,1-2H3,(H3,23,24,25)
InChIKeyBBNMIEDOTXIBGD-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.66
Rot. Bonds12

About 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate

3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate (PubChem CID 141344074) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate
PubChem CID141344074
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H29N3O5S/c1-27-18-13-17(21(26)29-11-6-9-24-22(23)25-10-12-31)14-19(28-2)20(18)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,31H,6,9-12,15H2,1-2H3,(H3,23,24,25)
InChIKeyBBNMIEDOTXIBGD-UHFFFAOYSA-N
XLogP2.66
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
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 4-hydroxy-3,5-dimethoxybenzoate
CID 50991087
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 41443073
3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate
CID 73058419
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3-bromo-5-methoxy-N-(3-methoxypropyl)-4-phenylmethoxybenzamide
CID 4602601
3,5-dimethoxy-N-[2-(4-methylphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 9456714
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The IUPAC name of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate (CID 141344074) is 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The canonical SMILES for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCCC/N=C(\N)NCCS)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate?
The InChIKey is BBNMIEDOTXIBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-27-18-13-17(21(26)29-11-6-9-24-22(23)25-10-12-31)14-19(28-2)20(18)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,31H,6,9-12,15H2,1-2H3,(H3,23,24,25).
What are the key properties of 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate?
3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate has a molecular weight of 447.56 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-sulfanylethylamino)methylidene]amino]propyl 3,5-dimethoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 141344074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).