2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid

C20H32N4O2S — CID 142877914

IUPAC2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
SMILESCCN1CCNC(Cc2ccc(NC(C)=S)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H32N4O2S/c1-3-23-11-9-21-19(8-10-24(13-12-23)15-20(25)26)14-17-4-6-18(7-5-17)22-16(2)27/h4-7,19,21H,3,8-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyIJJLMNWVNDCHIS-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.06
Rot. Bonds6

About 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid

2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid (PubChem CID 142877914) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
PubChem CID142877914
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
SMILESCCN1CCNC(Cc2ccc(NC(C)=S)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H32N4O2S/c1-3-23-11-9-21-19(8-10-24(13-12-23)15-20(25)26)14-17-4-6-18(7-5-17)22-16(2)27/h4-7,19,21H,3,8-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyIJJLMNWVNDCHIS-UHFFFAOYSA-N
XLogP2.06
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The IUPAC name of 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid (CID 142877914) is 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid.
What is the SMILES notation for 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The canonical SMILES for 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid is CCN1CCNC(Cc2ccc(NC(C)=S)cc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
The InChIKey is IJJLMNWVNDCHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-3-23-11-9-21-19(8-10-24(13-12-23)15-20(25)26)14-17-4-6-18(7-5-17)22-16(2)27/h4-7,19,21H,3,8-15H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid?
2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid has a molecular weight of 392.57 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-(ethanethioylamino)phenyl]methyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid is sourced from PubChem (CID 142877914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).