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

C10H19N3S — CID 19097464

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCN1C2CCCC1CC(NC(N)=S)C2
InChIInChI=1S/C10H19N3S/c1-13-8-3-2-4-9(13)6-7(5-8)12-10(11)14/h7-9H,2-6H2,1H3,(H3,11,12,14)
InChIKeyXLCJYPJGNOTKPF-UHFFFAOYSA-N
MW213.35 g/mol
LogP0.83
Rot. Bonds1

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

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 19097464) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID19097464
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESCN1C2CCCC1CC(NC(N)=S)C2
InChIInChI=1S/C10H19N3S/c1-13-8-3-2-4-9(13)6-7(5-8)12-10(11)14/h7-9H,2-6H2,1H3,(H3,11,12,14)
InChIKeyXLCJYPJGNOTKPF-UHFFFAOYSA-N
XLogP0.83
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 50.83
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

[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 115662349
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
CID 65471637
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119892062
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276
3-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 65471987
1-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclopentane-1-carboxamide
CID 65472189
4-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide
CID 65472567
1-amino-2-cyclopropyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 104886579

Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 19097464) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is CN1C2CCCC1CC(NC(N)=S)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is XLCJYPJGNOTKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-13-8-3-2-4-9(13)6-7(5-8)12-10(11)14/h7-9H,2-6H2,1H3,(H3,11,12,14).
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 213.35 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 19097464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).