1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea

C21H24ClN3S — CID 3217779

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H24ClN3S/c22-16-6-8-17(9-7-16)23-21(26)24-18-12-19-10-11-20(13-18)25(19)14-15-4-2-1-3-5-15/h1-9,18-20H,10-14H2,(H2,23,24,26)
InChIKeyFKKFVJQSKCKZDV-UHFFFAOYSA-N
MW385.96 g/mol
LogP4.82
Rot. Bonds4

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea (PubChem CID 3217779) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea
PubChem CID3217779
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H24ClN3S/c22-16-6-8-17(9-7-16)23-21(26)24-18-12-19-10-11-20(13-18)25(19)14-15-4-2-1-3-5-15/h1-9,18-20H,10-14H2,(H2,23,24,26)
InChIKeyFKKFVJQSKCKZDV-UHFFFAOYSA-N
XLogP4.82
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 54.82
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-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea (CID 3217779) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea is S=C(Nc1ccc(Cl)cc1)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea?
The InChIKey is FKKFVJQSKCKZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c22-16-6-8-17(9-7-16)23-21(26)24-18-12-19-10-11-20(13-18)25(19)14-15-4-2-1-3-5-15/h1-9,18-20H,10-14H2,(H2,23,24,26).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea has a molecular weight of 385.96 g/mol, XLogP of 4.82, 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-(4-chlorophenyl)thiourea is sourced from PubChem (CID 3217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).