[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C14H24N2OS2 — CID 78766011

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCC1CCCCC1
InChIInChI=1S/C14H24N2OS2/c17-13(15-10-12-6-2-1-3-7-12)11-19-14(18)16-8-4-5-9-16/h12H,1-11H2,(H,15,17)
InChIKeyIHUVUDWNASNTHD-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.80
Rot. Bonds4

About [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 78766011) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID78766011
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCC1CCCCC1
InChIInChI=1S/C14H24N2OS2/c17-13(15-10-12-6-2-1-3-7-12)11-19-14(18)16-8-4-5-9-16/h12H,1-11H2,(H,15,17)
InChIKeyIHUVUDWNASNTHD-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.80
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

[2-(cycloheptylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4857334
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
N-(cyclohexylmethyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 86908445
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373999
N-(cyclopropylmethyl)-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685310
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
1-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907812
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
3-(cyclopentylmethylamino)-3-oxopropanoic acid
CID 62232432
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 78766011) is [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is IHUVUDWNASNTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS2/c17-13(15-10-12-6-2-1-3-7-12)11-19-14(18)16-8-4-5-9-16/h12H,1-11H2,(H,15,17).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 300.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78766011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).