1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea

C18H22N2O2S — CID 111507828

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea
SMILESCC(CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)Cc1cccs1
InChIInChI=1S/C18H22N2O2S/c1-12(9-14-6-4-8-23-14)11-19-18(22)20-17-15-7-3-2-5-13(15)10-16(17)21/h2-8,12,16-17,21H,9-11H2,1H3,(H2,19,20,22)/t12?,16-,17+/m0/s1
InChIKeyMBWGMMSJPRHTKH-CRRZLINXSA-N
MW330.45 g/mol
LogP2.88
Rot. Bonds5

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea (PubChem CID 111507828) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea
PubChem CID111507828
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea
SMILESCC(CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)Cc1cccs1
InChIInChI=1S/C18H22N2O2S/c1-12(9-14-6-4-8-23-14)11-19-18(22)20-17-15-7-3-2-5-13(15)10-16(17)21/h2-8,12,16-17,21H,9-11H2,1H3,(H2,19,20,22)/t12?,16-,17+/m0/s1
InChIKeyMBWGMMSJPRHTKH-CRRZLINXSA-N
XLogP2.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(diethylamino)propyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895956
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-(2-methoxyphenyl)propyl]urea
CID 110923131
1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 51092805
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94176470
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923387
1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 124736927
N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110903621
1-[(3R)-1-methyl-6-oxopiperidin-3-yl]-3-[(2S)-2-methyl-3-thiophen-2-ylpropyl]urea
CID 97020397
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111455877
N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]ethyl]-4-methylbenzamide
CID 136525095
1-(2-hydroxy-3-methylpentyl)-3-(2-methyl-3-thiophen-2-ylpropyl)urea
CID 111507839

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea (CID 111507828) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea is CC(CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)Cc1cccs1.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea?
The InChIKey is MBWGMMSJPRHTKH-CRRZLINXSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12(9-14-6-4-8-23-14)11-19-18(22)20-17-15-7-3-2-5-13(15)10-16(17)21/h2-8,12,16-17,21H,9-11H2,1H3,(H2,19,20,22)/t12?,16-,17+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea has a molecular weight of 330.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 111507828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).