N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide

C14H28N4O3S3 — CID 23551106

IUPACN-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide
SMILESCCN(CCN(CCNC(=O)CS)CCNC(=O)CS)C(=O)CS
InChIInChI=1S/C14H28N4O3S3/c1-2-18(14(21)11-24)8-7-17(5-3-15-12(19)9-22)6-4-16-13(20)10-23/h22-24H,2-11H2,1H3,(H,15,19)(H,16,20)
InChIKeyKDFVKXDNAKTUOA-UHFFFAOYSA-N
MW396.60 g/mol
LogP-0.84
Rot. Bonds13

About N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide

N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide (PubChem CID 23551106) has the molecular formula C14H28N4O3S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide
PubChem CID23551106
Molecular FormulaC14H28N4O3S3
Molecular Weight396.60 g/mol
Exact Mass396.13
IUPAC NameN-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide
SMILESCCN(CCN(CCNC(=O)CS)CCNC(=O)CS)C(=O)CS
InChIInChI=1S/C14H28N4O3S3/c1-2-18(14(21)11-24)8-7-17(5-3-15-12(19)9-22)6-4-16-13(20)10-23/h22-24H,2-11H2,1H3,(H,15,19)(H,16,20)
InChIKeyKDFVKXDNAKTUOA-UHFFFAOYSA-N
XLogP-0.84
TPSA81.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide (CID 23551106) is N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide is CCN(CCN(CCNC(=O)CS)CCNC(=O)CS)C(=O)CS.
What is the InChIKey of N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide?
The InChIKey is KDFVKXDNAKTUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S3/c1-2-18(14(21)11-24)8-7-17(5-3-15-12(19)9-22)6-4-16-13(20)10-23/h22-24H,2-11H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide?
N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide has a molecular weight of 396.60 g/mol, XLogP of -0.84, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[ethyl-(2-sulfanylacetyl)amino]ethyl-[2-[(2-sulfanylacetyl)amino]ethyl]amino]ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 23551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).