1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea

C20H34N2S — CID 2809365

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea
SMILESS=C(NC1CCCCCCCCCCC1)NC1CC2C=CC1C2
InChIInChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23)
InChIKeyPWSUGUCXRNRBFZ-UHFFFAOYSA-N
MW334.57 g/mol
LogP5.09
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea (PubChem CID 2809365) has the molecular formula C20H34N2S and a molecular weight of 334.57 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea
PubChem CID2809365
Molecular FormulaC20H34N2S
Molecular Weight334.57 g/mol
Exact Mass334.24
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea
SMILESS=C(NC1CCCCCCCCCCC1)NC1CC2C=CC1C2
InChIInChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23)
InChIKeyPWSUGUCXRNRBFZ-UHFFFAOYSA-N
XLogP5.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
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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Related Compounds

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CID 2809367
CID 2809367
CID 2809378
CID 2809378
CID 2803241
CID 2803241
CID 4016328
CID 4016328
CID 4233369
CID 4233369
CID 5191152
CID 5191152
CID 134103650
CID 134103650
CID 20331618
CID 20331618

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea (CID 2809365) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea is S=C(NC1CCCCCCCCCCC1)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea?
The InChIKey is PWSUGUCXRNRBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea has a molecular weight of 334.57 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-cyclododecylthiourea is sourced from PubChem (CID 2809365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).