1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

C15H14FN3O2S — CID 175620264

IUPAC1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#C[C@@H](c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C15H14FN3O2S/c1-2-12(10-3-5-11(16)6-4-10)13-9-22-15(18-13)19-14(21)17-7-8-20/h1,3-6,9,12,20H,7-8H2,(H2,17,18,19,21)/t12-/m0/s1
InChIKeyQTGAOLCWMPDYAM-LBPRGKRZSA-N
MW319.36 g/mol
LogP2.16
Rot. Bonds5

About 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 175620264) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID175620264
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#C[C@@H](c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C15H14FN3O2S/c1-2-12(10-3-5-11(16)6-4-10)13-9-22-15(18-13)19-14(21)17-7-8-20/h1,3-6,9,12,20H,7-8H2,(H2,17,18,19,21)/t12-/m0/s1
InChIKeyQTGAOLCWMPDYAM-LBPRGKRZSA-N
XLogP2.16
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (CID 175620264) is 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is C#C[C@@H](c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1.
What is the InChIKey of 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is QTGAOLCWMPDYAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-2-12(10-3-5-11(16)6-4-10)13-9-22-15(18-13)19-14(21)17-7-8-20/h1,3-6,9,12,20H,7-8H2,(H2,17,18,19,21)/t12-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 319.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 175620264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).