methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate

C14H20N2O2S — CID 54992792

IUPACmethyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
SMILESCCN(CCC(N)=S)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-16(9-8-13(15)19)10-11-4-6-12(7-5-11)14(17)18-2/h4-7H,3,8-10H2,1-2H3,(H2,15,19)
InChIKeyGKNHCJUQPPNWSK-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.97
Rot. Bonds7

About methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate

methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate (PubChem CID 54992792) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
PubChem CID54992792
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
SMILESCCN(CCC(N)=S)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-16(9-8-13(15)19)10-11-4-6-12(7-5-11)14(17)18-2/h4-7H,3,8-10H2,1-2H3,(H2,15,19)
InChIKeyGKNHCJUQPPNWSK-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.97
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

3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
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methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
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methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
CID 152933256
methyl 3-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]propanoate
CID 110008646
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]benzoate
CID 61035373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate (CID 54992792) is methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate is CCN(CCC(N)=S)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate?
The InChIKey is GKNHCJUQPPNWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-16(9-8-13(15)19)10-11-4-6-12(7-5-11)14(17)18-2/h4-7H,3,8-10H2,1-2H3,(H2,15,19).
What are the key properties of methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate?
methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate has a molecular weight of 280.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate is sourced from PubChem (CID 54992792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).