ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate

C13H25NOS2 — CID 44550748

IUPACethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate
SMILESCCCC(CCC)C(=O)N(CC)C(=S)SCC
InChIInChI=1S/C13H25NOS2/c1-5-9-11(10-6-2)12(15)14(7-3)13(16)17-8-4/h11H,5-10H2,1-4H3
InChIKeyYFMQFMXFKBMVEN-UHFFFAOYSA-N
MW275.48 g/mol
LogP4.09
Rot. Bonds7

About ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate

ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate (PubChem CID 44550748) has the molecular formula C13H25NOS2 and a molecular weight of 275.48 g/mol. Its IUPAC name is ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate
PubChem CID44550748
Molecular FormulaC13H25NOS2
Molecular Weight275.48 g/mol
Exact Mass275.14
IUPAC Nameethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate
SMILESCCCC(CCC)C(=O)N(CC)C(=S)SCC
InChIInChI=1S/C13H25NOS2/c1-5-9-11(10-6-2)12(15)14(7-3)13(16)17-8-4/h11H,5-10H2,1-4H3
InChIKeyYFMQFMXFKBMVEN-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate?
The IUPAC name of ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate (CID 44550748) is ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate.
What is the SMILES notation for ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate?
The canonical SMILES for ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate is CCCC(CCC)C(=O)N(CC)C(=S)SCC.
What is the InChIKey of ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate?
The InChIKey is YFMQFMXFKBMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS2/c1-5-9-11(10-6-2)12(15)14(7-3)13(16)17-8-4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate?
ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate has a molecular weight of 275.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate is sourced from PubChem (CID 44550748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).