3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea

C12H19N3S — CID 11934669

IUPAC3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea
SMILESCN(CCC#N)C(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C12H19N3S/c1-15(6-2-5-13)12(16)14-11-8-9-3-4-10(11)7-9/h9-11H,2-4,6-8H2,1H3,(H,14,16)/t9-,10+,11-/m0/s1
InChIKeyUOKGBAIBFTUFTB-AXFHLTTASA-N
MW237.37 g/mol
LogP1.89
Rot. Bonds3

About 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea

3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea (PubChem CID 11934669) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea
PubChem CID11934669
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea
SMILESCN(CCC#N)C(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C12H19N3S/c1-15(6-2-5-13)12(16)14-11-8-9-3-4-10(11)7-9/h9-11H,2-4,6-8H2,1H3,(H,14,16)/t9-,10+,11-/m0/s1
InChIKeyUOKGBAIBFTUFTB-AXFHLTTASA-N
XLogP1.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea?
The IUPAC name of 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea (CID 11934669) is 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea.
What is the SMILES notation for 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea?
The canonical SMILES for 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea is CN(CCC#N)C(=S)N[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea?
The InChIKey is UOKGBAIBFTUFTB-AXFHLTTASA-N. The full InChI is InChI=1S/C12H19N3S/c1-15(6-2-5-13)12(16)14-11-8-9-3-4-10(11)7-9/h9-11H,2-4,6-8H2,1H3,(H,14,16)/t9-,10+,11-/m0/s1.
What are the key properties of 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea?
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea has a molecular weight of 237.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-cyanoethyl)-1-methylthiourea is sourced from PubChem (CID 11934669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).