1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

C16H31N3OS — CID 3217957

IUPAC1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCCCN1C2CCCC1CC(NC(=S)NCCCOC)C2
InChIInChI=1S/C16H31N3OS/c1-3-9-19-14-6-4-7-15(19)12-13(11-14)18-16(21)17-8-5-10-20-2/h13-15H,3-12H2,1-2H3,(H2,17,18,21)
InChIKeyNTPMAFRXNCBAPH-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.28
Rot. Bonds7

About 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 3217957) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID3217957
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCCCN1C2CCCC1CC(NC(=S)NCCCOC)C2
InChIInChI=1S/C16H31N3OS/c1-3-9-19-14-6-4-7-15(19)12-13(11-14)18-16(21)17-8-5-10-20-2/h13-15H,3-12H2,1-2H3,(H2,17,18,21)
InChIKeyNTPMAFRXNCBAPH-UHFFFAOYSA-N
XLogP2.28
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methoxypropyl)-3-(9-propyl-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-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
CID 98109923
8-(4-methoxybutyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738979
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
4-bromo-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461488
N-ethyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712172
1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 115573046
4-ethoxy-N-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461516

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 3217957) is 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is CCCN1C2CCCC1CC(NC(=S)NCCCOC)C2.
What is the InChIKey of 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is NTPMAFRXNCBAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-3-9-19-14-6-4-7-15(19)12-13(11-14)18-16(21)17-8-5-10-20-2/h13-15H,3-12H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 313.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 3217957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).