1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide

C12H23N3O3S3 — CID 10132786

IUPAC1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide
SMILESO=C(CC(CC(=O)NCCS)C(=O)NCCS)NCCS
InChIInChI=1S/C12H23N3O3S3/c16-10(13-1-4-19)7-9(12(18)15-3-6-21)8-11(17)14-2-5-20/h9,19-21H,1-8H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyPSSLQTSZFPQDJK-UHFFFAOYSA-N
MW353.54 g/mol
LogP-0.48
Rot. Bonds11

About 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide (PubChem CID 10132786) has the molecular formula C12H23N3O3S3 and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide
PubChem CID10132786
Molecular FormulaC12H23N3O3S3
Molecular Weight353.54 g/mol
Exact Mass353.09
IUPAC Name1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide
SMILESO=C(CC(CC(=O)NCCS)C(=O)NCCS)NCCS
InChIInChI=1S/C12H23N3O3S3/c16-10(13-1-4-19)7-9(12(18)15-3-6-21)8-11(17)14-2-5-20/h9,19-21H,1-8H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyPSSLQTSZFPQDJK-UHFFFAOYSA-N
XLogP-0.48
TPSA87.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889
1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
CID 13417378
N-(2-hydroxyethyl)-N'-(2-sulfanylethyl)propanediamide
CID 19607288
CID 155068879
CID 155068879
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
N-(2-sulfanylethyl)octanamide
CID 521749
3-ethyl-3-methyl-N-(2-sulfanylethyl)pentanamide
CID 89042102
(2S)-2-acetamido-N-[(2S)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]propanamide
CID 102305580
N'-(2-sulfanylethyl)butanediamide
CID 15293890

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide (CID 10132786) is 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide is O=C(CC(CC(=O)NCCS)C(=O)NCCS)NCCS.
What is the InChIKey of 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide?
The InChIKey is PSSLQTSZFPQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S3/c16-10(13-1-4-19)7-9(12(18)15-3-6-21)8-11(17)14-2-5-20/h9,19-21H,1-8H2,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide has a molecular weight of 353.54 g/mol, XLogP of -0.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 10132786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).