propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate

C12H21NS2 — CID 21430052

IUPACpropyl N,N-bis(2-methylprop-2-enyl)carbamodithioate
SMILESC=C(C)CN(CC(=C)C)C(=S)SCCC
InChIInChI=1S/C12H21NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h2,4,6-9H2,1,3,5H3
InChIKeyFBVHZDFFZSRAIC-UHFFFAOYSA-N
MW243.44 g/mol
LogP3.87
Rot. Bonds6

About propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate

propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate (PubChem CID 21430052) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate.

Molecular Properties

Compound Namepropyl N,N-bis(2-methylprop-2-enyl)carbamodithioate
PubChem CID21430052
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Namepropyl N,N-bis(2-methylprop-2-enyl)carbamodithioate
SMILESC=C(C)CN(CC(=C)C)C(=S)SCCC
InChIInChI=1S/C12H21NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h2,4,6-9H2,1,3,5H3
InChIKeyFBVHZDFFZSRAIC-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 53.87
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,N-bis(2-methylprop-2-enyl)carbamodithioate?
The IUPAC name of propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate (CID 21430052) is propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate.
What is the SMILES notation for propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate?
The canonical SMILES for propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate is C=C(C)CN(CC(=C)C)C(=S)SCCC.
What is the InChIKey of propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate?
The InChIKey is FBVHZDFFZSRAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h2,4,6-9H2,1,3,5H3.
What are the key properties of propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate?
propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate has a molecular weight of 243.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate is sourced from PubChem (CID 21430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).