methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate

C9H18N2O4S2 — CID 54992634

IUPACmethyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate
SMILESCCN(CCC(N)=S)S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C9H18N2O4S2/c1-3-11(6-4-8(10)16)17(13,14)7-5-9(12)15-2/h3-7H2,1-2H3,(H2,10,16)
InChIKeyMXWAMURZTNYJKQ-UHFFFAOYSA-N
MW282.39 g/mol
LogP-0.12
Rot. Bonds8

About methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate

methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate (PubChem CID 54992634) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate
PubChem CID54992634
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Namemethyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate
SMILESCCN(CCC(N)=S)S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C9H18N2O4S2/c1-3-11(6-4-8(10)16)17(13,14)7-5-9(12)15-2/h3-7H2,1-2H3,(H2,10,16)
InChIKeyMXWAMURZTNYJKQ-UHFFFAOYSA-N
XLogP-0.12
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
CID 54992633
ethyl 3-[ethyl-(2-methoxy-2-oxoethyl)sulfamoyl]propanoate
CID 54998323
methyl 3-[2-methoxyethyl-(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 115536179
methyl 3-[butyl(2-hydroxyethyl)sulfamoyl]propanoate
CID 54951714
methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate
CID 79673015
methyl 3-[ethyl(methylsulfamoyl)amino]propanoate
CID 114811511
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[cyclopropylsulfamoyl(ethyl)amino]propanethioamide
CID 114808211
methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
CID 61011191
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-[ethyl(hydroxy)amino]propanoate
CID 131223407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate (CID 54992634) is methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate is CCN(CCC(N)=S)S(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate?
The InChIKey is MXWAMURZTNYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-3-11(6-4-8(10)16)17(13,14)7-5-9(12)15-2/h3-7H2,1-2H3,(H2,10,16).
What are the key properties of methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate?
methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate has a molecular weight of 282.39 g/mol, XLogP of -0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate is sourced from PubChem (CID 54992634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).