1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C22H29N3S2 — CID 3218177

IUPAC1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIInChI=1S/C22H29N3S2/c1-2-16-7-3-4-11-21(16)24-22(26)23-17-13-18-8-5-9-19(14-17)25(18)15-20-10-6-12-27-20/h3-4,6-7,10-12,17-19H,2,5,8-9,13-15H2,1H3,(H2,23,24,26)
InChIKeyRTHWEWFPJIGDGA-UHFFFAOYSA-N
MW399.63 g/mol
LogP5.18
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3218177) has the molecular formula C22H29N3S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3218177
Molecular FormulaC22H29N3S2
Molecular Weight399.63 g/mol
Exact Mass399.18
IUPAC Name1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIInChI=1S/C22H29N3S2/c1-2-16-7-3-4-11-21(16)24-22(26)23-17-13-18-8-5-9-19(14-17)25(18)15-20-10-6-12-27-20/h3-4,6-7,10-12,17-19H,2,5,8-9,13-15H2,1H3,(H2,23,24,26)
InChIKeyRTHWEWFPJIGDGA-UHFFFAOYSA-N
XLogP5.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3218177) is 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1cccs1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is RTHWEWFPJIGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S2/c1-2-16-7-3-4-11-21(16)24-22(26)23-17-13-18-8-5-9-19(14-17)25(18)15-20-10-6-12-27-20/h3-4,6-7,10-12,17-19H,2,5,8-9,13-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 399.63 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3218177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).