1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea

C17H17FN2O2S — CID 78708992

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17FN2O2S/c1-11(12-2-7-15-16(10-12)22-9-8-21-15)19-17(23)20-14-5-3-13(18)4-6-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23)
InChIKeyUMQFVJLNVROAFN-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.64
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea (PubChem CID 78708992) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
PubChem CID78708992
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17FN2O2S/c1-11(12-2-7-15-16(10-12)22-9-8-21-15)19-17(23)20-14-5-3-13(18)4-6-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23)
InChIKeyUMQFVJLNVROAFN-UHFFFAOYSA-N
XLogP3.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9348184
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 94070197

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea (CID 78708992) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea is CC(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is UMQFVJLNVROAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-11(12-2-7-15-16(10-12)22-9-8-21-15)19-17(23)20-14-5-3-13(18)4-6-14/h2-7,10-11H,8-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 332.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 78708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).