1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C20H31N3OS — CID 3217890

IUPAC1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1
InChIInChI=1S/C20H31N3OS/c1-14(2)13-23-17-7-5-8-18(23)11-16(10-17)22-20(25)21-15-6-4-9-19(12-15)24-3/h4,6,9,12,14,16-18H,5,7-8,10-11,13H2,1-3H3,(H2,21,22,25)
InChIKeyLBKAFRCZEKPWHV-UHFFFAOYSA-N
MW361.56 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3217890) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3217890
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1
InChIInChI=1S/C20H31N3OS/c1-14(2)13-23-17-7-5-8-18(23)11-16(10-17)22-20(25)21-15-6-4-9-19(12-15)24-3/h4,6,9,12,14,16-18H,5,7-8,10-11,13H2,1-3H3,(H2,21,22,25)
InChIKeyLBKAFRCZEKPWHV-UHFFFAOYSA-N
XLogP4.02
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid (2-ethyl-phenyl)-amide
CID 1429148
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
1-(4-Methoxyphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217966
1-(3-Methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218070
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 4105404
N-Cyclooctyl-N'-(3-methoxyphenyl)urea
CID 17267106
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (3-methoxy-phenyl)-amide
CID 24793459
1-(2,5-Dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2454783

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3217890) is 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is COc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is LBKAFRCZEKPWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-14(2)13-23-17-7-5-8-18(23)11-16(10-17)22-20(25)21-15-6-4-9-19(12-15)24-3/h4,6,9,12,14,16-18H,5,7-8,10-11,13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 361.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3217890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).