3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea

C11H20N2S — CID 2737948

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCCC1=CCCCC1
InChIInChI=1S/C11H20N2S/c1-13(2)11(14)12-9-8-10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3,(H,12,14)
InChIKeyBSXYRMMHDQWNQS-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.31
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea

3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea (PubChem CID 2737948) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea
PubChem CID2737948
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCCC1=CCCCC1
InChIInChI=1S/C11H20N2S/c1-13(2)11(14)12-9-8-10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3,(H,12,14)
InChIKeyBSXYRMMHDQWNQS-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea (CID 2737948) is 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea is CN(C)C(=S)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea?
The InChIKey is BSXYRMMHDQWNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-13(2)11(14)12-9-8-10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3,(H,12,14).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea?
3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea has a molecular weight of 212.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1,1-dimethylthiourea is sourced from PubChem (CID 2737948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).