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

C13H25N3S — CID 113245352

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-3-7-14-13(17)15-10-8-11-5-4-6-12(9-10)16(11)2/h10-12H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyWXSCVJWBCGQUOB-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.88
Rot. Bonds3

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

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea (PubChem CID 113245352) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
PubChem CID113245352
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
SMILESCCCNC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-3-7-14-13(17)15-10-8-11-5-4-6-12(9-10)16(11)2/h10-12H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyWXSCVJWBCGQUOB-UHFFFAOYSA-N
XLogP1.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.88
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-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
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217957
1-cyclooctyl-3-propylthiourea
CID 19650537
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 19097464
1-[(1S,5R)-9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-propylthiourea
CID 7402866
N-(2-aminoethyl)-N'-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxamide
CID 65471203
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethylthiourea
CID 3217763
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
N-hexyl-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470840

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea (CID 113245352) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea is CCCNC(=S)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea?
The InChIKey is WXSCVJWBCGQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-3-7-14-13(17)15-10-8-11-5-4-6-12(9-10)16(11)2/h10-12H,3-9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea has a molecular weight of 255.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea is sourced from PubChem (CID 113245352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).