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

C18H29N3S2 — CID 1467120

IUPAC1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCC(C)CNC(=S)NC1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1
InChIInChI=1S/C18H29N3S2/c1-13(2)11-19-18(22)20-14-9-15-5-3-6-16(10-14)21(15)12-17-7-4-8-23-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,22)/t14?,15-,16+
InChIKeyLKAUYFUJHOLBHK-MQVJKMGUSA-N
MW351.59 g/mol
LogP3.75
Rot. Bonds5

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

1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1467120) has the molecular formula C18H29N3S2 and a molecular weight of 351.59 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1467120
Molecular FormulaC18H29N3S2
Molecular Weight351.59 g/mol
Exact Mass351.18
IUPAC Name1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCC(C)CNC(=S)NC1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1
InChIInChI=1S/C18H29N3S2/c1-13(2)11-19-18(22)20-14-9-15-5-3-6-16(10-14)21(15)12-17-7-4-8-23-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,22)/t14?,15-,16+
InChIKeyLKAUYFUJHOLBHK-MQVJKMGUSA-N
XLogP3.75
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 53.75
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

N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 98110318
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
1-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461193

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1467120) is 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CC(C)CNC(=S)NC1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1.
What is the InChIKey of 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is LKAUYFUJHOLBHK-MQVJKMGUSA-N. The full InChI is InChI=1S/C18H29N3S2/c1-13(2)11-19-18(22)20-14-9-15-5-3-6-16(10-14)21(15)12-17-7-4-8-23-17/h4,7-8,13-16H,3,5-6,9-12H2,1-2H3,(H2,19,20,22)/t14?,15-,16+.
What are the key properties of 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 351.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1467120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).