ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate

C11H21NS2 — CID 21430056

IUPACethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
SMILESC=C(C)CN(CC(C)C)C(=S)SCC
InChIInChI=1S/C11H21NS2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h10H,2,6-8H2,1,3-5H3
InChIKeyZLLZIIFSTDICKN-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.56
Rot. Bonds5

About ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate

ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate (PubChem CID 21430056) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
PubChem CID21430056
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Nameethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
SMILESC=C(C)CN(CC(C)C)C(=S)SCC
InChIInChI=1S/C11H21NS2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h10H,2,6-8H2,1,3-5H3
InChIKeyZLLZIIFSTDICKN-UHFFFAOYSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The IUPAC name of ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate (CID 21430056) is ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate.
What is the SMILES notation for ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The canonical SMILES for ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate is C=C(C)CN(CC(C)C)C(=S)SCC.
What is the InChIKey of ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The InChIKey is ZLLZIIFSTDICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h10H,2,6-8H2,1,3-5H3.
What are the key properties of ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate has a molecular weight of 231.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate is sourced from PubChem (CID 21430056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).