1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea

C12H20N2OS — CID 20649881

IUPAC1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea
SMILESCCCCNC(=S)NCC1CC2C=CC1O2
InChIInChI=1S/C12H20N2OS/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,16)
InChIKeyJKCYUTZTEGWDQH-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.59
Rot. Bonds5

About 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea

1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea (PubChem CID 20649881) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea
PubChem CID20649881
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea
SMILESCCCCNC(=S)NCC1CC2C=CC1O2
InChIInChI=1S/C12H20N2OS/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,16)
InChIKeyJKCYUTZTEGWDQH-UHFFFAOYSA-N
XLogP1.59
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea?
The IUPAC name of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea (CID 20649881) is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea.
What is the SMILES notation for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea?
The canonical SMILES for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea is CCCCNC(=S)NCC1CC2C=CC1O2.
What is the InChIKey of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea?
The InChIKey is JKCYUTZTEGWDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-2-3-6-13-12(16)14-8-9-7-10-4-5-11(9)15-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea?
1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea has a molecular weight of 240.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea is sourced from PubChem (CID 20649881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).