butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate

C12H21N5O2S — CID 118921677

IUPACbutyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1ncnc(NCCN)n1
InChIInChI=1S/C12H21N5O2S/c1-2-3-7-19-10(18)4-8-20-12-16-9-15-11(17-12)14-6-5-13/h9H,2-8,13H2,1H3,(H,14,15,16,17)
InChIKeyYBVKNJWLELQWDO-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.07
Rot. Bonds10

About butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate

butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 118921677) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID118921677
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Namebutyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1ncnc(NCCN)n1
InChIInChI=1S/C12H21N5O2S/c1-2-3-7-19-10(18)4-8-20-12-16-9-15-11(17-12)14-6-5-13/h9H,2-8,13H2,1H3,(H,14,15,16,17)
InChIKeyYBVKNJWLELQWDO-UHFFFAOYSA-N
XLogP1.07
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 110189218
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
CID 126546656
butyl 3-hydroxysulfanylpropanoate
CID 170200177
methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 80885613
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
butyl 7-aminoheptanoate
CID 20502898
butyl 3-decylsulfanylpropanoate
CID 170856947
butyl 3-prop-2-enylsulfanylpropanoate
CID 534800
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 118921677) is butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate is CCCCOC(=O)CCSc1ncnc(NCCN)n1.
What is the InChIKey of butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is YBVKNJWLELQWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-2-3-7-19-10(18)4-8-20-12-16-9-15-11(17-12)14-6-5-13/h9H,2-8,13H2,1H3,(H,14,15,16,17).
What are the key properties of butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 299.40 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4-(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 118921677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).