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

C11H18N2OS — CID 20649883

IUPAC1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea
SMILESCCCCNC(=S)NC1CC2C=CC1O2
InChIInChI=1S/C11H18N2OS/c1-2-3-6-12-11(15)13-9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3,(H2,12,13,15)
InChIKeyKVSPGWIUNUYTQT-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.35
Rot. Bonds4

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

1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea (PubChem CID 20649883) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea
PubChem CID20649883
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea
SMILESCCCCNC(=S)NC1CC2C=CC1O2
InChIInChI=1S/C11H18N2OS/c1-2-3-6-12-11(15)13-9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3,(H2,12,13,15)
InChIKeyKVSPGWIUNUYTQT-UHFFFAOYSA-N
XLogP1.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.35
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-yl)thiourea?
The IUPAC name of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea (CID 20649883) is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea is CCCCNC(=S)NC1CC2C=CC1O2.
What is the InChIKey of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea?
The InChIKey is KVSPGWIUNUYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-3-6-12-11(15)13-9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea?
1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)thiourea has a molecular weight of 226.34 g/mol, XLogP of 1.35, 4 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-yl)thiourea is sourced from PubChem (CID 20649883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).