1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea

C11H20N2S — CID 130964858

IUPAC1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C1CC2CCC1CC2
InChIInChI=1S/C11H20N2S/c1-12-11(14)13(2)10-7-8-3-5-9(10)6-4-8/h8-10H,3-7H2,1-2H3,(H,12,14)
InChIKeyMPMHZHGNBVZQIP-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.00
Rot. Bonds1

About 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea

1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea (PubChem CID 130964858) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea
PubChem CID130964858
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C1CC2CCC1CC2
InChIInChI=1S/C11H20N2S/c1-12-11(14)13(2)10-7-8-3-5-9(10)6-4-8/h8-10H,3-7H2,1-2H3,(H,12,14)
InChIKeyMPMHZHGNBVZQIP-UHFFFAOYSA-N
XLogP2.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-1,3-dimethylthiourea
CID 115576089
1,3-dimethyl-1-(oxan-4-yl)thiourea
CID 115669238
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
bromo N-(2-bicyclo[2.2.1]heptanyl)-N-methylcarbamate;hydrobromide
CID 70567061
1-(1-cyclopropylethyl)-1,3-dimethylthiourea
CID 115577713
1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea
CID 58662152
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-cyclopropyl-3-methyl-1-(3-methylbutyl)thiourea
CID 115578977
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea
CID 11934669
N'-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N,N,N'-trimethylethane-1,2-diamine
CID 1378401
tricyclo[5.3.2.04,9]dodecane
CID 54490019
(2R)-2-tert-butylbicyclo[2.2.2]octane
CID 153289737

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea (CID 130964858) is 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea is CNC(=S)N(C)C1CC2CCC1CC2.
What is the InChIKey of 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea?
The InChIKey is MPMHZHGNBVZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-12-11(14)13(2)10-7-8-3-5-9(10)6-4-8/h8-10H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea?
1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea has a molecular weight of 212.36 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea is sourced from PubChem (CID 130964858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).