3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide

C14H19N3O3S — CID 106237116

IUPAC3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
SMILESNC(=O)COCCNC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C14H19N3O3S/c15-12(18)9-20-7-6-17-14(19)11(13(16)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,18)(H2,16,21)(H,17,19)
InChIKeySCWOOSMZLAPESJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.25
Rot. Bonds9

About 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide

3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide (PubChem CID 106237116) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
PubChem CID106237116
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
SMILESNC(=O)COCCNC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C14H19N3O3S/c15-12(18)9-20-7-6-17-14(19)11(13(16)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,18)(H2,16,21)(H,17,19)
InChIKeySCWOOSMZLAPESJ-UHFFFAOYSA-N
XLogP-0.25
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236520
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236678
3-amino-2-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-3-sulfanylidenepropanamide
CID 62641519
3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
CID 113303782
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638
3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide
CID 62524742
(2S)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-phenylpropanamide
CID 61275037
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
(2S)-2-amino-N-(2-but-3-enoxyethyl)-3-phenylpropanamide
CID 106398265
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]propanamide
CID 106236536
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide (CID 106237116) is 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide is NC(=O)COCCNC(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide?
The InChIKey is SCWOOSMZLAPESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-12(18)9-20-7-6-17-14(19)11(13(16)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,18)(H2,16,21)(H,17,19).
What are the key properties of 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide?
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide has a molecular weight of 309.39 g/mol, XLogP of -0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 106237116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).