1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C21H27N3S2 — CID 3218176

IUPAC1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3S2/c1-15-7-9-16(10-8-15)22-21(25)23-17-12-18-4-2-5-19(13-17)24(18)14-20-6-3-11-26-20/h3,6-11,17-19H,2,4-5,12-14H2,1H3,(H2,22,23,25)
InChIKeyHQFPUAJGLRNHNO-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.93
Rot. Bonds4

About 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3218176) has the molecular formula C21H27N3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3218176
Molecular FormulaC21H27N3S2
Molecular Weight385.60 g/mol
Exact Mass385.16
IUPAC Name1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3S2/c1-15-7-9-16(10-8-15)22-21(25)23-17-12-18-4-2-5-19(13-17)24(18)14-20-6-3-11-26-20/h3,6-11,17-19H,2,4-5,12-14H2,1H3,(H2,22,23,25)
InChIKeyHQFPUAJGLRNHNO-UHFFFAOYSA-N
XLogP4.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.93
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-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3218176) is 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is Cc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is HQFPUAJGLRNHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S2/c1-15-7-9-16(10-8-15)22-21(25)23-17-12-18-4-2-5-19(13-17)24(18)14-20-6-3-11-26-20/h3,6-11,17-19H,2,4-5,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 385.60 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3218176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).