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

C15H26N2S — CID 156612544

IUPAC1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCC1CC2C=CCC(C2)C1
InChIInChI=1S/C15H26N2S/c1-15(2,3)17-14(18)16-10-13-8-11-5-4-6-12(7-11)9-13/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18)
InChIKeyYOKIFPLWPLZFRR-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.24
Rot. Bonds2

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

1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea (PubChem CID 156612544) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea
PubChem CID156612544
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCC1CC2C=CCC(C2)C1
InChIInChI=1S/C15H26N2S/c1-15(2,3)17-14(18)16-10-13-8-11-5-4-6-12(7-11)9-13/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18)
InChIKeyYOKIFPLWPLZFRR-UHFFFAOYSA-N
XLogP3.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.24
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-[(1Rs,3sr,5sr)-bicyclo[3.3.1]non-6-en-3-yl]-3-t-butylthiourea
CID 135397803
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
1,1-Dimethyl-3-[3-(3-methylcyclohexyl)prop-2-enyl]thiourea
CID 165175604
1-butyl-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 16085836
1-(Cyclohex-3-en-1-ylmethyl)-3-ethylthiourea
CID 130875150

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea?
The IUPAC name of 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea (CID 156612544) is 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea is CC(C)(C)NC(=S)NCC1CC2C=CCC(C2)C1.
What is the InChIKey of 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea?
The InChIKey is YOKIFPLWPLZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-15(2,3)17-14(18)16-10-13-8-11-5-4-6-12(7-11)9-13/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea?
1-(3-bicyclo[3.3.1]non-6-enylmethyl)-3-tert-butylthiourea has a molecular weight of 266.45 g/mol, XLogP of 3.24, 2 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-enylmethyl)-3-tert-butylthiourea is sourced from PubChem (CID 156612544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).