1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea

C13H17FN2O2S — CID 51081538

IUPAC1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2S/c14-9-2-3-12-10(8-9)11(4-7-19-12)16-13(18)15-5-1-6-17/h2-3,8,11,17H,1,4-7H2,(H2,15,16,18)
InChIKeyPNWWJDVVUASQQK-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.04
Rot. Bonds4

About 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea

1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea (PubChem CID 51081538) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea
PubChem CID51081538
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2S/c14-9-2-3-12-10(8-9)11(4-7-19-12)16-13(18)15-5-1-6-17/h2-3,8,11,17H,1,4-7H2,(H2,15,16,18)
InChIKeyPNWWJDVVUASQQK-UHFFFAOYSA-N
XLogP2.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea (CID 51081538) is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea is O=C(NCCCO)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea?
The InChIKey is PNWWJDVVUASQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c14-9-2-3-12-10(8-9)11(4-7-19-12)16-13(18)15-5-1-6-17/h2-3,8,11,17H,1,4-7H2,(H2,15,16,18).
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea?
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea has a molecular weight of 284.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 51081538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).