N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide

C11H21NOS3 — CID 89074773

IUPACN-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide
SMILESCCNC(=O)CCC(C)(C)SC(=S)SCC
InChIInChI=1S/C11H21NOS3/c1-5-12-9(13)7-8-11(3,4)16-10(14)15-6-2/h5-8H2,1-4H3,(H,12,13)
InChIKeyLWKFVZPFYLNMFK-UHFFFAOYSA-N
MW279.50 g/mol
LogP3.45
Rot. Bonds6

About N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide

N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide (PubChem CID 89074773) has the molecular formula C11H21NOS3 and a molecular weight of 279.50 g/mol. Its IUPAC name is N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide.

Molecular Properties

Compound NameN-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide
PubChem CID89074773
Molecular FormulaC11H21NOS3
Molecular Weight279.50 g/mol
Exact Mass279.08
IUPAC NameN-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide
SMILESCCNC(=O)CCC(C)(C)SC(=S)SCC
InChIInChI=1S/C11H21NOS3/c1-5-12-9(13)7-8-11(3,4)16-10(14)15-6-2/h5-8H2,1-4H3,(H,12,13)
InChIKeyLWKFVZPFYLNMFK-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide?
The IUPAC name of N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide (CID 89074773) is N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide.
What is the SMILES notation for N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide?
The canonical SMILES for N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide is CCNC(=O)CCC(C)(C)SC(=S)SCC.
What is the InChIKey of N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide?
The InChIKey is LWKFVZPFYLNMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS3/c1-5-12-9(13)7-8-11(3,4)16-10(14)15-6-2/h5-8H2,1-4H3,(H,12,13).
What are the key properties of N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide?
N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide has a molecular weight of 279.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-ethylsulfanylcarbothioylsulfanyl-4-methylpentanamide is sourced from PubChem (CID 89074773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).