2-hydroxypropyl N,N-dibutylcarbamodithioate;methane

C13H29NOS2 — CID 158312149

IUPAC2-hydroxypropyl N,N-dibutylcarbamodithioate;methane
SMILESC.CCCCN(CCCC)C(=S)SCC(C)O
InChIInChI=1S/C12H25NOS2.CH4/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14;/h11,14H,4-10H2,1-3H3;1H4
InChIKeyGNUQJLZVBZRUSL-UHFFFAOYSA-N
MW279.51 g/mol
LogP3.92
Rot. Bonds8

About 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane

2-hydroxypropyl N,N-dibutylcarbamodithioate;methane (PubChem CID 158312149) has the molecular formula C13H29NOS2 and a molecular weight of 279.51 g/mol. Its IUPAC name is 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane.

Molecular Properties

Compound Name2-hydroxypropyl N,N-dibutylcarbamodithioate;methane
PubChem CID158312149
Molecular FormulaC13H29NOS2
Molecular Weight279.51 g/mol
Exact Mass279.17
IUPAC Name2-hydroxypropyl N,N-dibutylcarbamodithioate;methane
SMILESC.CCCCN(CCCC)C(=S)SCC(C)O
InChIInChI=1S/C12H25NOS2.CH4/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14;/h11,14H,4-10H2,1-3H3;1H4
InChIKeyGNUQJLZVBZRUSL-UHFFFAOYSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamothioylsulfanyl-2-hydroxypropyl) N,N-diethylcarbamodithioate
CID 76312421
2,3-Dihydroxypropyl diethylcarbamodithioate
CID 14627204
3-Butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione
CID 139230875
Hydroxyethyldibutyldithiocarbamate
CID 162787581
4-[(Diethylcarbamothioyl)sulfanyl]butan-1-ol
CID 122164068
3-(Diethylamino)-2-hydroxypropyl diethylcarbamodithioate
CID 129845273
1-(Dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
CID 3040153
[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate
CID 10383524
2-Hydroxypropyl piperidine-1-carbodithioate
CID 10889415
Carbamodithioic acid, dibutyl-, 2,3-dihydroxypropyl ester
CID 11572708
2-hydroxypropyl N,N-dibutylcarbamodithioate
CID 15742902
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane?
The IUPAC name of 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane (CID 158312149) is 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane.
What is the SMILES notation for 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane?
The canonical SMILES for 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane is C.CCCCN(CCCC)C(=S)SCC(C)O.
What is the InChIKey of 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane?
The InChIKey is GNUQJLZVBZRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2.CH4/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14;/h11,14H,4-10H2,1-3H3;1H4.
What are the key properties of 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane?
2-hydroxypropyl N,N-dibutylcarbamodithioate;methane has a molecular weight of 279.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl N,N-dibutylcarbamodithioate;methane is sourced from PubChem (CID 158312149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).