1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C15H21FN2O2S — CID 111438730

IUPAC1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCc2ccc(F)cc21
InChIInChI=1S/C15H21FN2O2S/c1-15(20,9-21-2)8-17-14(19)18-13-6-4-10-3-5-11(16)7-12(10)13/h3,5,7,13,20H,4,6,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyOEZKVWBLKYQBDZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.23
Rot. Bonds5

About 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111438730) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111438730
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCc2ccc(F)cc21
InChIInChI=1S/C15H21FN2O2S/c1-15(20,9-21-2)8-17-14(19)18-13-6-4-10-3-5-11(16)7-12(10)13/h3,5,7,13,20H,4,6,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyOEZKVWBLKYQBDZ-UHFFFAOYSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 97322714
1-(2-ethyl-2-hydroxybutyl)-3-(6-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 111106634
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111480854
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(6-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 166243977
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618833
3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 122012602
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111455346
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111506065
(3S)-N-ethyl-3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoylamino]pyrrolidine-1-carboxamide
CID 97321215
3-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-1-methyl-1-prop-2-enylurea
CID 99856542
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 111436249
3-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-1-methyl-1-prop-2-enylurea
CID 99856543

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111438730) is 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NC1CCc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is OEZKVWBLKYQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-15(20,9-21-2)8-17-14(19)18-13-6-4-10-3-5-11(16)7-12(10)13/h3,5,7,13,20H,4,6,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 312.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).