1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C14H27N3S — CID 1461149

IUPAC1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCNC(=S)NC1C[C@H]2CCC[C@H](C1)N2CC(C)C
InChIInChI=1S/C14H27N3S/c1-10(2)9-17-12-5-4-6-13(17)8-11(7-12)16-14(18)15-3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t12-,13-/m1/s1
InChIKeyHHZGAMUEDOQGOH-CHWSQXEVSA-N
MW269.46 g/mol
LogP2.12
Rot. Bonds3

About 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1461149) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1461149
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCNC(=S)NC1C[C@H]2CCC[C@H](C1)N2CC(C)C
InChIInChI=1S/C14H27N3S/c1-10(2)9-17-12-5-4-6-13(17)8-11(7-12)16-14(18)15-3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t12-,13-/m1/s1
InChIKeyHHZGAMUEDOQGOH-CHWSQXEVSA-N
XLogP2.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.12
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-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461193
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
N-methyl-9-(3-methyl-2-propan-2-ylbutyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 102908223
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
N-methyl-9-(2,3,3-trimethylbutyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 83147536
1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3354769
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 19097464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1461149) is 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CNC(=S)NC1C[C@H]2CCC[C@H](C1)N2CC(C)C.
What is the InChIKey of 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is HHZGAMUEDOQGOH-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H27N3S/c1-10(2)9-17-12-5-4-6-13(17)8-11(7-12)16-14(18)15-3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t12-,13-/m1/s1.
What are the key properties of 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 269.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1461149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).