1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

C20H26N2S — CID 2809384

IUPAC1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIInChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyPBMKSBCBTDGDDZ-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.70
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 2809384) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID2809384
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIInChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyPBMKSBCBTDGDDZ-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.70
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-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 2809384) is 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is CC(C)c1ccc(NC(=S)NC2CC3CC2C2C=CCC32)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is PBMKSBCBTDGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 2809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).