1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea

C18H27N3OS — CID 98204494

IUPAC1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N(Cc1cccs1)C1CC1)C2
InChIInChI=1S/C18H27N3OS/c1-20-15-4-2-5-16(20)11-13(10-15)19-18(22)21(14-7-8-14)12-17-6-3-9-23-17/h3,6,9,13-16H,2,4-5,7-8,10-12H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyQCEVIWGXTCQVLF-HOTGVXAUSA-N
MW333.50 g/mol
LogP3.44
Rot. Bonds4

About 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea

1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 98204494) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea
PubChem CID98204494
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N(Cc1cccs1)C1CC1)C2
InChIInChI=1S/C18H27N3OS/c1-20-15-4-2-5-16(20)11-13(10-15)19-18(22)21(14-7-8-14)12-17-6-3-9-23-17/h3,6,9,13-16H,2,4-5,7-8,10-12H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyQCEVIWGXTCQVLF-HOTGVXAUSA-N
XLogP3.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea (CID 98204494) is 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea is CN1[C@H]2CCC[C@H]1CC(NC(=O)N(Cc1cccs1)C1CC1)C2.
What is the InChIKey of 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is QCEVIWGXTCQVLF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-20-15-4-2-5-16(20)11-13(10-15)19-18(22)21(14-7-8-14)12-17-6-3-9-23-17/h3,6,9,13-16H,2,4-5,7-8,10-12H2,1H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea?
1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 333.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 98204494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).