1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C21H27N3OS2 — CID 98110318

IUPAC1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOc1ccccc1NC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS2/c1-25-20-10-3-2-9-19(20)23-21(26)22-15-12-16-6-4-7-17(13-15)24(16)14-18-8-5-11-27-18/h2-3,5,8-11,15-17H,4,6-7,12-14H2,1H3,(H2,22,23,26)/t16-,17-/m0/s1
InChIKeyZLJLBEVCSPUQSM-IRXDYDNUSA-N
MW401.60 g/mol
LogP4.63
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 98110318) has the molecular formula C21H27N3OS2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID98110318
Molecular FormulaC21H27N3OS2
Molecular Weight401.60 g/mol
Exact Mass401.16
IUPAC Name1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOc1ccccc1NC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS2/c1-25-20-10-3-2-9-19(20)23-21(26)22-15-12-16-6-4-7-17(13-15)24(16)14-18-8-5-11-27-18/h2-3,5,8-11,15-17H,4,6-7,12-14H2,1H3,(H2,22,23,26)/t16-,17-/m0/s1
InChIKeyZLJLBEVCSPUQSM-IRXDYDNUSA-N
XLogP4.63
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460931
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 98110318) is 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is COc1ccccc1NC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is ZLJLBEVCSPUQSM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3OS2/c1-25-20-10-3-2-9-19(20)23-21(26)22-15-12-16-6-4-7-17(13-15)24(16)14-18-8-5-11-27-18/h2-3,5,8-11,15-17H,4,6-7,12-14H2,1H3,(H2,22,23,26)/t16-,17-/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 401.60 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 98110318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).