1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C16H19FN2O2S — CID 129371063

IUPAC1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H19FN2O2S/c17-13-3-1-2-12-14(6-7-22-15(12)13)19-16(21)18-11-5-4-10(8-11)9-20/h1-5,10-11,14,20H,6-9H2,(H2,18,19,21)/t10-,11+,14-/m0/s1
InChIKeyQZBKOQQGWLVMCL-WDMOLILDSA-N
MW322.41 g/mol
LogP2.60
Rot. Bonds3

About 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 129371063) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID129371063
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H19FN2O2S/c17-13-3-1-2-12-14(6-7-22-15(12)13)19-16(21)18-11-5-4-10(8-11)9-20/h1-5,10-11,14,20H,6-9H2,(H2,18,19,21)/t10-,11+,14-/m0/s1
InChIKeyQZBKOQQGWLVMCL-WDMOLILDSA-N
XLogP2.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 27870358
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
CID 119291334
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-sulfamoylphenyl)urea
CID 27870361
(2S,4S)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 125152144

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 129371063) is 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(N[C@@H]1C=C[C@H](CO)C1)N[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is QZBKOQQGWLVMCL-WDMOLILDSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c17-13-3-1-2-12-14(6-7-22-15(12)13)19-16(21)18-11-5-4-10(8-11)9-20/h1-5,10-11,14,20H,6-9H2,(H2,18,19,21)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 322.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 129371063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).