1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea

C14H24N2S — CID 135397803

IUPAC1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC1CC2C=CCC(C2)C1
InChIInChI=1S/C14H24N2S/c1-14(2,3)16-13(17)15-12-8-10-5-4-6-11(7-10)9-12/h4-5,10-12H,6-9H2,1-3H3,(H2,15,16,17)
InChIKeyIELAGOQCVJCXHO-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.99
Rot. Bonds1

About 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea

1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea (PubChem CID 135397803) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea
PubChem CID135397803
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC1CC2C=CCC(C2)C1
InChIInChI=1S/C14H24N2S/c1-14(2,3)16-13(17)15-12-8-10-5-4-6-11(7-10)9-12/h4-5,10-12H,6-9H2,1-3H3,(H2,15,16,17)
InChIKeyIELAGOQCVJCXHO-UHFFFAOYSA-N
XLogP2.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.99
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

1-[(Endo-bicyclo[3.3.1]non-6-en-3-yl)-methyl]-3-t-butylthiourea
CID 156612544
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-propan-2-ylthiourea
CID 16085837
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-pentan-3-ylthiourea
CID 16085838
1-cyclohexyl-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 16085839
1-(2-Bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea
CID 20649942
1-(2-Bicyclo[2.2.2]oct-5-enylmethyl)-3-butylthiourea
CID 20649943
N-methyl-N'-[5-methyl-2-[2-methyl-2-(methylamino)propyl]cyclohex-3-en-1-yl]methanediamine
CID 163931201
1-butyl-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 16085836

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea?
The IUPAC name of 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea (CID 135397803) is 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea is CC(C)(C)NC(=S)NC1CC2C=CCC(C2)C1.
What is the InChIKey of 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea?
The InChIKey is IELAGOQCVJCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-14(2,3)16-13(17)15-12-8-10-5-4-6-11(7-10)9-12/h4-5,10-12H,6-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea?
1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea has a molecular weight of 252.43 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.3.1]non-6-enyl)-3-tert-butylthiourea is sourced from PubChem (CID 135397803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).