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

C20H31N3S — CID 3217885

IUPAC1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1
InChIInChI=1S/C20H31N3S/c1-14(2)13-23-18-8-5-9-19(23)12-17(11-18)22-20(24)21-16-7-4-6-15(3)10-16/h4,6-7,10,14,17-19H,5,8-9,11-13H2,1-3H3,(H2,21,22,24)
InChIKeyCKYDUMAKNUMGNZ-UHFFFAOYSA-N
MW345.56 g/mol
LogP4.32
Rot. Bonds4

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

1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3217885) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3217885
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1
InChIInChI=1S/C20H31N3S/c1-14(2)13-23-18-8-5-9-19(23)12-17(11-18)22-20(24)21-16-7-4-6-15(3)10-16/h4,6-7,10,14,17-19H,5,8-9,11-13H2,1-3H3,(H2,21,22,24)
InChIKeyCKYDUMAKNUMGNZ-UHFFFAOYSA-N
XLogP4.32
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
1-[(1R,5S)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)thiourea
CID 1461040
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461149
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461193

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3217885) is 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is CKYDUMAKNUMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3S/c1-14(2)13-23-18-8-5-9-19(23)12-17(11-18)22-20(24)21-16-7-4-6-15(3)10-16/h4,6-7,10,14,17-19H,5,8-9,11-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 345.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3217885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).