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

C16H31N3S — CID 1461392

IUPAC1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCC(C)C)C2
InChIInChI=1S/C16H31N3S/c1-4-8-19-14-6-5-7-15(19)10-13(9-14)18-16(20)17-11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/t14-,15-/m1/s1
InChIKeyXBANPIMSGWRGCQ-HUUCEWRRSA-N
MW297.51 g/mol
LogP2.90
Rot. Bonds5

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

1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1461392) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1461392
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCC(C)C)C2
InChIInChI=1S/C16H31N3S/c1-4-8-19-14-6-5-7-15(19)10-13(9-14)18-16(20)17-11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/t14-,15-/m1/s1
InChIKeyXBANPIMSGWRGCQ-HUUCEWRRSA-N
XLogP2.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 52.90
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-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217957
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
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
1-methyl-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461149
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-(4-methylcycloheptyl)-3-(2-methylpropyl)thiourea
CID 102794704
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 17264003
N-ethyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712172
1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 115647028

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1461392) is 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCC(C)C)C2.
What is the InChIKey of 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is XBANPIMSGWRGCQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H31N3S/c1-4-8-19-14-6-5-7-15(19)10-13(9-14)18-16(20)17-11-12(2)3/h12-15H,4-11H2,1-3H3,(H2,17,18,20)/t14-,15-/m1/s1.
What are the key properties of 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 297.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1461392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).