2-bicyclo[2.2.1]hept-5-enylthiourea

C8H12N2S — CID 2804157

IUPAC2-bicyclo[2.2.1]hept-5-enylthiourea
SMILESNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11)
InChIKeyLBGARRDHDRSGJO-UHFFFAOYSA-N
MW168.26 g/mol
LogP0.78
Rot. Bonds1

About 2-bicyclo[2.2.1]hept-5-enylthiourea

2-bicyclo[2.2.1]hept-5-enylthiourea (PubChem CID 2804157) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylthiourea.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylthiourea
PubChem CID2804157
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2-bicyclo[2.2.1]hept-5-enylthiourea
SMILESNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11)
InChIKeyLBGARRDHDRSGJO-UHFFFAOYSA-N
XLogP0.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylthiourea?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylthiourea (CID 2804157) is 2-bicyclo[2.2.1]hept-5-enylthiourea.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylthiourea?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylthiourea is NC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylthiourea?
The InChIKey is LBGARRDHDRSGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H3,9,10,11).
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylthiourea?
2-bicyclo[2.2.1]hept-5-enylthiourea has a molecular weight of 168.26 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylthiourea is sourced from PubChem (CID 2804157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).