1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea

C19H31N3OS — CID 86820342

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
SMILESCC(C)CC(NC(=O)NC1CC2CCCC(C1)N2C)c1cccs1
InChIInChI=1S/C19H31N3OS/c1-13(2)10-17(18-8-5-9-24-18)21-19(23)20-14-11-15-6-4-7-16(12-14)22(15)3/h5,8-9,13-17H,4,6-7,10-12H2,1-3H3,(H2,20,21,23)
InChIKeyPNCKIKRPDOMCKT-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.15
Rot. Bonds5

About 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea (PubChem CID 86820342) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
PubChem CID86820342
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
SMILESCC(C)CC(NC(=O)NC1CC2CCCC(C1)N2C)c1cccs1
InChIInChI=1S/C19H31N3OS/c1-13(2)10-17(18-8-5-9-24-18)21-19(23)20-14-11-15-6-4-7-16(12-14)22(15)3/h5,8-9,13-17H,4,6-7,10-12H2,1-3H3,(H2,20,21,23)
InChIKeyPNCKIKRPDOMCKT-UHFFFAOYSA-N
XLogP4.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea with MolForge

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Related Compounds

3-acetamido-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]azetidine-1-carboxamide
CID 100666900
1-(1-hydroxypropan-2-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 110901056
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea
CID 98204494
(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025
(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65471471
4-(1-hydroxyethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 111438385
4-(hydroxymethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 110901055
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide
CID 98203059
1-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97096469
8-methyl-N-[(1R)-1-thiophen-2-ylethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 81398172
2-[2-[[(1R)-3-methyl-1-thiophen-2-ylbutyl]amino]-2-oxoethyl]sulfanylacetamide
CID 95596104

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea (CID 86820342) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea is CC(C)CC(NC(=O)NC1CC2CCCC(C1)N2C)c1cccs1.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The InChIKey is PNCKIKRPDOMCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-13(2)10-17(18-8-5-9-24-18)21-19(23)20-14-11-15-6-4-7-16(12-14)22(15)3/h5,8-9,13-17H,4,6-7,10-12H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea has a molecular weight of 349.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea is sourced from PubChem (CID 86820342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).