1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C16H21F4N3OS — CID 87007370

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)NC1CCSc2c(F)cccc21)CC(F)(F)F
InChIInChI=1S/C16H21F4N3OS/c1-23(10-16(18,19)20)8-3-7-21-15(24)22-13-6-9-25-14-11(13)4-2-5-12(14)17/h2,4-5,13H,3,6-10H2,1H3,(H2,21,22,24)
InChIKeyBABVSILUIMXIAI-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.55
Rot. Bonds6

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 87007370) has the molecular formula C16H21F4N3OS and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID87007370
Molecular FormulaC16H21F4N3OS
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)NC1CCSc2c(F)cccc21)CC(F)(F)F
InChIInChI=1S/C16H21F4N3OS/c1-23(10-16(18,19)20)8-3-7-21-15(24)22-13-6-9-25-14-11(13)4-2-5-12(14)17/h2,4-5,13H,3,6-10H2,1H3,(H2,21,22,24)
InChIKeyBABVSILUIMXIAI-UHFFFAOYSA-N
XLogP3.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 87007370) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)NC1CCSc2c(F)cccc21)CC(F)(F)F.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is BABVSILUIMXIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3OS/c1-23(10-16(18,19)20)8-3-7-21-15(24)22-13-6-9-25-14-11(13)4-2-5-12(14)17/h2,4-5,13H,3,6-10H2,1H3,(H2,21,22,24).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 379.42 g/mol, XLogP of 3.55, 6 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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 87007370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).