1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C16H24N2O2S — CID 97351087

IUPAC1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@@H](C[S@@](C)=O)NC(=O)NCCC1Cc2ccccc2C1
InChIInChI=1S/C16H24N2O2S/c1-12(11-21(2)20)18-16(19)17-8-7-13-9-14-5-3-4-6-15(14)10-13/h3-6,12-13H,7-11H2,1-2H3,(H2,17,18,19)/t12-,21+/m0/s1
InChIKeyMSVWVCKLRGWIOG-LAJNKCICSA-N
MW308.45 g/mol
LogP1.86
Rot. Bonds6

About 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 97351087) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID97351087
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@@H](C[S@@](C)=O)NC(=O)NCCC1Cc2ccccc2C1
InChIInChI=1S/C16H24N2O2S/c1-12(11-21(2)20)18-16(19)17-8-7-13-9-14-5-3-4-6-15(14)10-13/h3-6,12-13H,7-11H2,1-2H3,(H2,17,18,19)/t12-,21+/m0/s1
InChIKeyMSVWVCKLRGWIOG-LAJNKCICSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea with MolForge

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Related Compounds

1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 97351085
1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2-ethylphenyl)methyl]urea
CID 166381064
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896892
N-(1-methylsulfinylpropan-2-yl)-2,3-dihydro-1H-inden-2-amine
CID 104537653
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
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]propan-2-amine
CID 115906594
1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 97351106
1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 146512992
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-2-methoxy-2-(oxan-4-yl)acetamide
CID 166305023
1-(2-cyclopentylethyl)-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea
CID 167836999
1-(2-hydroxy-1-phenylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 110933484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 97351087) is 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is C[C@@H](C[S@@](C)=O)NC(=O)NCCC1Cc2ccccc2C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is MSVWVCKLRGWIOG-LAJNKCICSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(11-21(2)20)18-16(19)17-8-7-13-9-14-5-3-4-6-15(14)10-13/h3-6,12-13H,7-11H2,1-2H3,(H2,17,18,19)/t12-,21+/m0/s1.
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 308.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 97351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).