methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate

C15H22N2O2S — CID 115462370

IUPACmethyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
SMILESCCCN(CC(N)=S)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C15H22N2O2S/c1-3-8-17(11-14(16)20)10-13-7-5-4-6-12(13)9-15(18)19-2/h4-7H,3,8-11H2,1-2H3,(H2,16,20)
InChIKeyLEPDBYCHXBYMSF-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.90
Rot. Bonds8

About methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate

methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate (PubChem CID 115462370) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
PubChem CID115462370
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
SMILESCCCN(CC(N)=S)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C15H22N2O2S/c1-3-8-17(11-14(16)20)10-13-7-5-4-6-12(13)9-15(18)19-2/h4-7H,3,8-11H2,1-2H3,(H2,16,20)
InChIKeyLEPDBYCHXBYMSF-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
CID 63949117
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propylamino]acetate
CID 104794477
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-(diethylaminomethyl)phenyl]ethanethioamide
CID 82135813
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
CID 115463243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate (CID 115462370) is methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate is CCCN(CC(N)=S)Cc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate?
The InChIKey is LEPDBYCHXBYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-8-17(11-14(16)20)10-13-7-5-4-6-12(13)9-15(18)19-2/h4-7H,3,8-11H2,1-2H3,(H2,16,20).
What are the key properties of methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate?
methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate has a molecular weight of 294.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate is sourced from PubChem (CID 115462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).