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

C18H29N3OS — CID 1461193

IUPAC1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCC(C)CN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCc1ccco1)C2
InChIInChI=1S/C18H29N3OS/c1-13(2)12-21-15-5-3-6-16(21)10-14(9-15)20-18(23)19-11-17-7-4-8-22-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,23)/t15-,16-/m1/s1
InChIKeyNIGLMSZHYYYLLX-HZPDHXFCSA-N
MW335.52 g/mol
LogP3.29
Rot. Bonds5

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

1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1461193) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1461193
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCC(C)CN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCc1ccco1)C2
InChIInChI=1S/C18H29N3OS/c1-13(2)12-21-15-5-3-6-16(21)10-14(9-15)20-18(23)19-11-17-7-4-8-22-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,23)/t15-,16-/m1/s1
InChIKeyNIGLMSZHYYYLLX-HZPDHXFCSA-N
XLogP3.29
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-cyclopentyl-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8789325
1-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 91697618
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
2-(cyclobutylamino)-N-(furan-2-ylmethyl)propanamide
CID 62414574
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1461193) is 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CC(C)CN1[C@@H]2CCC[C@@H]1CC(NC(=S)NCc1ccco1)C2.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is NIGLMSZHYYYLLX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13(2)12-21-15-5-3-6-16(21)10-14(9-15)20-18(23)19-11-17-7-4-8-22-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,23)/t15-,16-/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 335.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1461193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).