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

C12H23NS2 — CID 21430058

IUPACpropyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
SMILESC=C(C)CN(CC(C)C)C(=S)SCCC
InChIInChI=1S/C12H23NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h11H,2,6-9H2,1,3-5H3
InChIKeyIDDNUVGLYXVFAI-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.95
Rot. Bonds6

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

propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate (PubChem CID 21430058) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate.

Molecular Properties

Compound Namepropyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
PubChem CID21430058
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Namepropyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate
SMILESC=C(C)CN(CC(C)C)C(=S)SCCC
InChIInChI=1S/C12H23NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h11H,2,6-9H2,1,3-5H3
InChIKeyIDDNUVGLYXVFAI-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.95
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-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The IUPAC name of propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate (CID 21430058) is propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate.
What is the SMILES notation for propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The canonical SMILES for propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate is C=C(C)CN(CC(C)C)C(=S)SCCC.
What is the InChIKey of propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
The InChIKey is IDDNUVGLYXVFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-6-7-15-12(14)13(8-10(2)3)9-11(4)5/h11H,2,6-9H2,1,3-5H3.
What are the key properties of propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate?
propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate has a molecular weight of 245.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(2-methylprop-2-enyl)-N-(2-methylpropyl)carbamodithioate is sourced from PubChem (CID 21430058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).