1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea

C14H24N2S — CID 20649943

IUPAC1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea
SMILESCCCCNC(=S)NCC1CC2C=CC1CC2
InChIInChI=1S/C14H24N2S/c1-2-3-8-15-14(17)16-10-13-9-11-4-6-12(13)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3,(H2,15,16,17)
InChIKeyOZGUMTNPWLAWAN-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.85
Rot. Bonds5

About 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea

1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea (PubChem CID 20649943) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea
PubChem CID20649943
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea
SMILESCCCCNC(=S)NCC1CC2C=CC1CC2
InChIInChI=1S/C14H24N2S/c1-2-3-8-15-14(17)16-10-13-9-11-4-6-12(13)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3,(H2,15,16,17)
InChIKeyOZGUMTNPWLAWAN-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Rs,3sr,5sr)-bicyclo[3.3.1]non-6-en-3-yl]-3-t-butylthiourea
CID 135397803
1-[(Endo-bicyclo[3.3.1]non-6-en-3-yl)-methyl]-3-t-butylthiourea
CID 156612544
1-(2-Bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea
CID 20649942
N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine
CID 144628918

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea (CID 20649943) is 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea is CCCCNC(=S)NCC1CC2C=CC1CC2.
What is the InChIKey of 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea?
The InChIKey is OZGUMTNPWLAWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-2-3-8-15-14(17)16-10-13-9-11-4-6-12(13)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea?
1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea has a molecular weight of 252.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea is sourced from PubChem (CID 20649943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).