1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea

C13H25N3S — CID 115662352

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-9(2)14-13(17)15-10-7-11-5-4-6-12(8-10)16(11)3/h9-12H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyZSQZPKMBFIVXAK-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.87
Rot. Bonds2

About 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea (PubChem CID 115662352) 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-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
PubChem CID115662352
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-9(2)14-13(17)15-10-7-11-5-4-6-12(8-10)16(11)3/h9-12H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyZSQZPKMBFIVXAK-UHFFFAOYSA-N
XLogP1.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.87
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
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 19097464
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276
2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
CID 65471637
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
CID 102794706
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025
(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65471471
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461149

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea (CID 115662352) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea?
The InChIKey is ZSQZPKMBFIVXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-9(2)14-13(17)15-10-7-11-5-4-6-12(8-10)16(11)3/h9-12H,4-8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea has a molecular weight of 255.43 g/mol, XLogP of 1.87, 2 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-propan-2-ylthiourea is sourced from PubChem (CID 115662352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).