1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

C17H19FN2S — CID 2803577

IUPAC1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIInChI=1S/C17H19FN2S/c18-11-4-6-12(7-5-11)19-17(21)20-16-9-10-8-15(16)14-3-1-2-13(10)14/h1,3-7,10,13-16H,2,8-9H2,(H2,19,20,21)
InChIKeyQGSKFVUMFGVPNT-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.71
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 2803577) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID2803577
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIInChI=1S/C17H19FN2S/c18-11-4-6-12(7-5-11)19-17(21)20-16-9-10-8-15(16)14-3-1-2-13(10)14/h1,3-7,10,13-16H,2,8-9H2,(H2,19,20,21)
InChIKeyQGSKFVUMFGVPNT-UHFFFAOYSA-N
XLogP3.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.71
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

CID 2809374
CID 2809374
CID 2954832
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CID 2809384
CID 2809384
CID 2804015
CID 2804015
CID 3967222
CID 3967222
CID 139247755
CID 139247755
CID 139247775
CID 139247775
CID 139247776
CID 139247776
CID 142494200
CID 142494200
CID 146036224
CID 146036224
CID 21409357
CID 21409357
CID 134201498
CID 134201498

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 2803577) is 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is Fc1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is QGSKFVUMFGVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c18-11-4-6-12(7-5-11)19-17(21)20-16-9-10-8-15(16)14-3-1-2-13(10)14/h1,3-7,10,13-16H,2,8-9H2,(H2,19,20,21).
What are the key properties of 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 2803577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).