propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate

C11H21NS2 — CID 21430066

IUPACpropyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate
SMILESC=CCN(CC(C)C)C(=S)SCCC
InChIInChI=1S/C11H21NS2/c1-5-7-12(9-10(3)4)11(13)14-8-6-2/h5,10H,1,6-9H2,2-4H3
InChIKeyPQBZVKRVOICWQJ-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.56
Rot. Bonds6

About propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate

propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate (PubChem CID 21430066) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate.

Molecular Properties

Compound Namepropyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate
PubChem CID21430066
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Namepropyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate
SMILESC=CCN(CC(C)C)C(=S)SCCC
InChIInChI=1S/C11H21NS2/c1-5-7-12(9-10(3)4)11(13)14-8-6-2/h5,10H,1,6-9H2,2-4H3
InChIKeyPQBZVKRVOICWQJ-UHFFFAOYSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate?
The IUPAC name of propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate (CID 21430066) is propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate.
What is the SMILES notation for propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate?
The canonical SMILES for propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate is C=CCN(CC(C)C)C(=S)SCCC.
What is the InChIKey of propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate?
The InChIKey is PQBZVKRVOICWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-5-7-12(9-10(3)4)11(13)14-8-6-2/h5,10H,1,6-9H2,2-4H3.
What are the key properties of propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate?
propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate has a molecular weight of 231.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(2-methylpropyl)-N-prop-2-enylcarbamodithioate is sourced from PubChem (CID 21430066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).