N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide

C13H26N2O3S2 — CID 24832282

IUPACN-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide
SMILESCCN(CSCC(CO)SCN(CC)C(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O3S2/c1-5-14(11(3)17)9-19-8-13(7-16)20-10-15(6-2)12(4)18/h13,16H,5-10H2,1-4H3
InChIKeyPNTIUSNHFKLYIK-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.47
Rot. Bonds10

About N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide

N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide (PubChem CID 24832282) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide
PubChem CID24832282
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC NameN-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide
SMILESCCN(CSCC(CO)SCN(CC)C(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O3S2/c1-5-14(11(3)17)9-19-8-13(7-16)20-10-15(6-2)12(4)18/h13,16H,5-10H2,1-4H3
InChIKeyPNTIUSNHFKLYIK-UHFFFAOYSA-N
XLogP1.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide?
The IUPAC name of N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide (CID 24832282) is N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide.
What is the SMILES notation for N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide?
The canonical SMILES for N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide is CCN(CSCC(CO)SCN(CC)C(C)=O)C(C)=O.
What is the InChIKey of N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide?
The InChIKey is PNTIUSNHFKLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-5-14(11(3)17)9-19-8-13(7-16)20-10-15(6-2)12(4)18/h13,16H,5-10H2,1-4H3.
What are the key properties of N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide?
N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide has a molecular weight of 322.50 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[acetyl(ethyl)amino]methylsulfanyl]-3-hydroxypropyl]sulfanylmethyl]-N-ethylacetamide is sourced from PubChem (CID 24832282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).