1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea

C17H22N2S — CID 2809374

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1
InChIInChI=1S/C17H22N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h3-8,11-12,14,16H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyOBGJFCLOSKJLBE-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.06
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 2809374) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID2809374
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1
InChIInChI=1S/C17H22N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h3-8,11-12,14,16H,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyOBGJFCLOSKJLBE-UHFFFAOYSA-N
XLogP4.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.06
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 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea (CID 2809374) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is OBGJFCLOSKJLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h3-8,11-12,14,16H,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 286.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2809374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).