1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

C20H25FN3OS+ — CID 7399790

IUPAC1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(Nc1ccccc1F)NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1
InChIInChI=1S/C20H24FN3OS/c21-18-8-1-2-9-19(18)23-20(25)22-14-11-15-5-3-6-16(12-14)24(15)13-17-7-4-10-26-17/h1-2,4,7-10,14-16H,3,5-6,11-13H2,(H2,22,23,25)/p+1/t14?,15-,16+
InChIKeyTXBCVPDRMDSNID-MQVJKMGUSA-O
MW374.50 g/mol
LogP3.18
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 7399790) has the molecular formula C20H25FN3OS+ and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID7399790
Molecular FormulaC20H25FN3OS+
Molecular Weight374.50 g/mol
Exact Mass374.17
IUPAC Name1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(Nc1ccccc1F)NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1
InChIInChI=1S/C20H24FN3OS/c21-18-8-1-2-9-19(18)23-20(25)22-14-11-15-5-3-6-16(12-14)24(15)13-17-7-4-10-26-17/h1-2,4,7-10,14-16H,3,5-6,11-13H2,(H2,22,23,25)/p+1/t14?,15-,16+
InChIKeyTXBCVPDRMDSNID-MQVJKMGUSA-O
XLogP3.18
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea 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-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938051
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]acetamide
CID 7403431
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902309
1-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7403446
4-methoxy-N-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 50938147
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3354769
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7389624
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (CID 7399790) is 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is O=C(Nc1ccccc1F)NC1C[C@H]2CCC[C@@H](C1)[NH+]2Cc1cccs1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is TXBCVPDRMDSNID-MQVJKMGUSA-O. The full InChI is InChI=1S/C20H24FN3OS/c21-18-8-1-2-9-19(18)23-20(25)22-14-11-15-5-3-6-16(12-14)24(15)13-17-7-4-10-26-17/h1-2,4,7-10,14-16H,3,5-6,11-13H2,(H2,22,23,25)/p+1/t14?,15-,16+.
What are the key properties of 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 374.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 7399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).