2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide

C12H22N2S — CID 79552563

IUPAC2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)CC1CC2CCC1C2
InChIInChI=1S/C12H22N2S/c1-2-14(8-12(13)15)7-11-6-9-3-4-10(11)5-9/h9-11H,2-8H2,1H3,(H2,13,15)
InChIKeyFZIFVZIKAYTQLS-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.03
Rot. Bonds5

About 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide

2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide (PubChem CID 79552563) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide
PubChem CID79552563
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)CC1CC2CCC1C2
InChIInChI=1S/C12H22N2S/c1-2-14(8-12(13)15)7-11-6-9-3-4-10(11)5-9/h9-11H,2-8H2,1H3,(H2,13,15)
InChIKeyFZIFVZIKAYTQLS-UHFFFAOYSA-N
XLogP2.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-bicyclo[2.2.1]heptanylmethyl)-N'-propylpropane-1,3-diamine
CID 79554083
2-[2-bicyclo[2.2.1]heptanylmethyl(2-methylpropyl)amino]acetic acid
CID 79558141
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanamide
CID 63682682
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-N-ethyl-2-methylpropane-1,2-diamine
CID 79555012
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-N'-propylethane-1,2-diamine
CID 79551627
2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanimidamide
CID 63683483
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbutanamide
CID 63683674
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 63683981
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 79555022

Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide (CID 79552563) is 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide is CCN(CC(N)=S)CC1CC2CCC1C2.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide?
The InChIKey is FZIFVZIKAYTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-14(8-12(13)15)7-11-6-9-3-4-10(11)5-9/h9-11H,2-8H2,1H3,(H2,13,15).
What are the key properties of 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide?
2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide has a molecular weight of 226.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanylmethyl(ethyl)amino]ethanethioamide is sourced from PubChem (CID 79552563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).