1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C16H23ClN2O2S — CID 97351106

IUPAC1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](C[S@@](C)=O)NC(=O)NCC1(c2ccccc2Cl)CCC1
InChIInChI=1S/C16H23ClN2O2S/c1-12(10-22(2)21)19-15(20)18-11-16(8-5-9-16)13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,18,19,20)/t12-,22-/m1/s1
InChIKeyAXORBIBLPVQSQS-VERVWZFWSA-N
MW342.89 g/mol
LogP2.83
Rot. Bonds6

About 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea

1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 97351106) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID97351106
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](C[S@@](C)=O)NC(=O)NCC1(c2ccccc2Cl)CCC1
InChIInChI=1S/C16H23ClN2O2S/c1-12(10-22(2)21)19-15(20)18-11-16(8-5-9-16)13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,18,19,20)/t12-,22-/m1/s1
InChIKeyAXORBIBLPVQSQS-VERVWZFWSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea with MolForge

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Related Compounds

N-[[1-(2-chlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 55091372
1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99829367
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]propan-2-amine
CID 62596205
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-2-(2-methylimidazol-1-yl)-2-phenylacetamide
CID 46974876
2-amino-N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120993759
1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 97351085
4-[[1-(2-chlorophenyl)cyclopropyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122008314
1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 97351087
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
1-[(4-cyclopropylphenyl)methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99829374
1-[(4-cyclopropylphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99829371
3-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]butanamide;hydrochloride
CID 119777768

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 97351106) is 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea is C[C@H](C[S@@](C)=O)NC(=O)NCC1(c2ccccc2Cl)CCC1.
What is the InChIKey of 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is AXORBIBLPVQSQS-VERVWZFWSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-12(10-22(2)21)19-15(20)18-11-16(8-5-9-16)13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,18,19,20)/t12-,22-/m1/s1.
What are the key properties of 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 342.89 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 97351106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).