1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C19H29N3S — CID 24747031

IUPAC1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCNC(=S)NC1CC2CCCC(C1)N2CCc1ccccc1
InChIInChI=1S/C19H29N3S/c1-2-20-19(23)21-16-13-17-9-6-10-18(14-16)22(17)12-11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,23)
InChIKeyOPJUPQQHZMVKBU-UHFFFAOYSA-N
MW331.53 g/mol
LogP3.10
Rot. Bonds5

About 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 24747031) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID24747031
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCNC(=S)NC1CC2CCCC(C1)N2CCc1ccccc1
InChIInChI=1S/C19H29N3S/c1-2-20-19(23)21-16-13-17-9-6-10-18(14-16)22(17)12-11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,23)
InChIKeyOPJUPQQHZMVKBU-UHFFFAOYSA-N
XLogP3.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.10
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-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 24747031) is 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCNC(=S)NC1CC2CCCC(C1)N2CCc1ccccc1.
What is the InChIKey of 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is OPJUPQQHZMVKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S/c1-2-20-19(23)21-16-13-17-9-6-10-18(14-16)22(17)12-11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,23).
What are the key properties of 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 331.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 24747031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).