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

C19H29N3OS — CID 3217773

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3OS/c1-23-11-5-10-20-19(24)21-16-12-17-8-9-18(13-16)22(17)14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H2,20,21,24)
InChIKeyALTXFSRSHBYPCL-UHFFFAOYSA-N
MW347.53 g/mol
LogP2.68
Rot. Bonds7

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

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 3217773) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea
PubChem CID3217773
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H29N3OS/c1-23-11-5-10-20-19(24)21-16-12-17-8-9-18(13-16)22(17)14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H2,20,21,24)
InChIKeyALTXFSRSHBYPCL-UHFFFAOYSA-N
XLogP2.68
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea (CID 3217773) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is ALTXFSRSHBYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-23-11-5-10-20-19(24)21-16-12-17-8-9-18(13-16)22(17)14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 347.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3217773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).