1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea

C17H18FN3OS — CID 86927453

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)NC1CCSc2c(F)cccc21)c1ccncc1
InChIInChI=1S/C17H18FN3OS/c1-11(12-5-8-19-9-6-12)20-17(22)21-15-7-10-23-16-13(15)3-2-4-14(16)18/h2-6,8-9,11,15H,7,10H2,1H3,(H2,20,21,22)
InChIKeyGWLGFVBGWNNXAX-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.82
Rot. Bonds3

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea (PubChem CID 86927453) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
PubChem CID86927453
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)NC1CCSc2c(F)cccc21)c1ccncc1
InChIInChI=1S/C17H18FN3OS/c1-11(12-5-8-19-9-6-12)20-17(22)21-15-7-10-23-16-13(15)3-2-4-14(16)18/h2-6,8-9,11,15H,7,10H2,1H3,(H2,20,21,22)
InChIKeyGWLGFVBGWNNXAX-UHFFFAOYSA-N
XLogP3.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
CID 119727134
1-cyclopropyl-3-(1-pyridin-4-ylethyl)urea
CID 115575131
1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
CID 86914167
1-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94028532
1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028535
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 95759868
2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55447542
1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea (CID 86927453) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea is CC(NC(=O)NC1CCSc2c(F)cccc21)c1ccncc1.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea?
The InChIKey is GWLGFVBGWNNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-11(12-5-8-19-9-6-12)20-17(22)21-15-7-10-23-16-13(15)3-2-4-14(16)18/h2-6,8-9,11,15H,7,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea has a molecular weight of 331.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 86927453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).