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

C11H21N3S — CID 115662349

IUPAC1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCNC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C11H21N3S/c1-12-11(15)13-8-6-9-4-3-5-10(7-8)14(9)2/h8-10H,3-7H2,1-2H3,(H2,12,13,15)
InChIKeyVRAUIOBRYHPKDX-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.10
Rot. Bonds1

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

1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 115662349) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID115662349
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCNC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C11H21N3S/c1-12-11(15)13-8-6-9-4-3-5-10(7-8)14(9)2/h8-10H,3-7H2,1-2H3,(H2,12,13,15)
InChIKeyVRAUIOBRYHPKDX-UHFFFAOYSA-N
XLogP1.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.10
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-Isobutyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-methyl-thiourea
CID 3217884
1-(9-Isobutyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-propyl-thiourea
CID 11958728
1-(9-Cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-methylpropyl)thiourea
CID 3218028
(Cyclohexylamino)(2-ethylpiperidyl)methane-1-thione
CID 4534164
1-Cyclohexyl-1,3-diazinane-2-thione
CID 2806812
N'-cyclohexyl-N-methyl-N-(1-methyl-4-piperidinyl)thiourea
CID 974776
1-[9-(2-Methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea
CID 3217900
1-Cyclohexyl-3-(9-propyl-9-azabicyclo[3.3.1]non-3-yl)thiourea
CID 3217959
Octahydro-1h-pyrido[1,2-c]pyrimidine-1-thione
CID 129876404
1-Cyclohexyl-3-(1-propylpiperidin-4-yl)thiourea
CID 970864
1-Cyclohexyl-3-(1-methylpiperidin-4-yl)thiourea
CID 7995894
1-[9-(2-Methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea chloride
CID 53346750

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 115662349) is 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is CNC(=S)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is VRAUIOBRYHPKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-12-11(15)13-8-6-9-4-3-5-10(7-8)14(9)2/h8-10H,3-7H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 227.38 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 115662349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).