1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea

C16H21FN2OS — CID 59202326

IUPAC1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea
SMILESOCC1(NC(=S)NC2CCc3c(F)cccc32)CCCC1
InChIInChI=1S/C16H21FN2OS/c17-13-5-3-4-12-11(13)6-7-14(12)18-15(21)19-16(10-20)8-1-2-9-16/h3-5,14,20H,1-2,6-10H2,(H2,18,19,21)
InChIKeyMRFLGGIVRHRZOF-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.58
Rot. Bonds3

About 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea

1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea (PubChem CID 59202326) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea
PubChem CID59202326
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea
SMILESOCC1(NC(=S)NC2CCc3c(F)cccc32)CCCC1
InChIInChI=1S/C16H21FN2OS/c17-13-5-3-4-12-11(13)6-7-14(12)18-15(21)19-16(10-20)8-1-2-9-16/h3-5,14,20H,1-2,6-10H2,(H2,18,19,21)
InChIKeyMRFLGGIVRHRZOF-UHFFFAOYSA-N
XLogP2.58
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-1-[1-(hydroxymethyl)cyclopentyl]but-3-ene-2-thione
CID 143612842
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111505240
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975454
N-[(2R)-4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95771818
(2R)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propan-1-ol
CID 114987002
(2S)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-phenylethanol
CID 103784055
[3-[[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]methanol
CID 103781789
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 83065262
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-methylcyclohexyl)urea
CID 86838302
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 3-phenylprop-2-enoate
CID 72529825
N-cyclooctyl-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83065945
2,5-dibromo-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide
CID 86963003

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea?
The IUPAC name of 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea (CID 59202326) is 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea is OCC1(NC(=S)NC2CCc3c(F)cccc32)CCCC1.
What is the InChIKey of 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea?
The InChIKey is MRFLGGIVRHRZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c17-13-5-3-4-12-11(13)6-7-14(12)18-15(21)19-16(10-20)8-1-2-9-16/h3-5,14,20H,1-2,6-10H2,(H2,18,19,21).
What are the key properties of 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea?
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea has a molecular weight of 308.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(hydroxymethyl)cyclopentyl]thiourea is sourced from PubChem (CID 59202326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).