1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

C16H18N2OS — CID 47163887

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)NC1CCc2ccccc21
InChIInChI=1S/C16H18N2OS/c1-11-8-9-20-15(11)10-17-16(19)18-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,17,18,19)
InChIKeyDEEMWFCAVNLHHJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.54
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 47163887) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID47163887
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)NC1CCc2ccccc21
InChIInChI=1S/C16H18N2OS/c1-11-8-9-20-15(11)10-17-16(19)18-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,17,18,19)
InChIKeyDEEMWFCAVNLHHJ-UHFFFAOYSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 24983548
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(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
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1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea (CID 47163887) is 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)NC1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is DEEMWFCAVNLHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-8-9-20-15(11)10-17-16(19)18-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 286.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 47163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).