1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea

C21H31N3S — CID 3217775

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H31N3S/c25-21(22-17-9-5-2-6-10-17)23-18-13-19-11-12-20(14-18)24(19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-20H,2,5-6,9-15H2,(H2,22,23,25)
InChIKeyVUYXYLCAUWDIDR-UHFFFAOYSA-N
MW357.57 g/mol
LogP3.98
Rot. Bonds4

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea (PubChem CID 3217775) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea
PubChem CID3217775
Molecular FormulaC21H31N3S
Molecular Weight357.57 g/mol
Exact Mass357.22
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H31N3S/c25-21(22-17-9-5-2-6-10-17)23-18-13-19-11-12-20(14-18)24(19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-20H,2,5-6,9-15H2,(H2,22,23,25)
InChIKeyVUYXYLCAUWDIDR-UHFFFAOYSA-N
XLogP3.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea (CID 3217775) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea is S=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea?
The InChIKey is VUYXYLCAUWDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3S/c25-21(22-17-9-5-2-6-10-17)23-18-13-19-11-12-20(14-18)24(19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-20H,2,5-6,9-15H2,(H2,22,23,25).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea has a molecular weight of 357.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclohexylthiourea is sourced from PubChem (CID 3217775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).