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

C16H16FN3O2S — CID 171753813

IUPAC1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C16H16FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1
InChIKeyPDOYDUUIGIZLIE-INIZCTEOSA-N
MW333.39 g/mol
LogP2.34
Rot. Bonds5

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

1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 171753813) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID171753813
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C16H16FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1
InChIKeyPDOYDUUIGIZLIE-INIZCTEOSA-N
XLogP2.34
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Tert-butylthiazol-2-yl)-3-phenethyl-urea
CID 482050
2-(3-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)ureido)ethanesulfona-mide
CID 171407379
N-(4-(2-(4-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
CID 171407617
1-(4-(2-(4-Chlorophenyl)but-3-yn-2-yl)-5-fluorothiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171407713
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407750
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
CID 171407773
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
CID 171407843
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407870
1-(4-(4-Fluorophenyl)thiazol-2-yl)-3-(2-methoxyethyl)urea
CID 45497113
N-methyl-N'-(4-(1-(2-fluoro-4-biphenylyl)ethyl)thiazol-2-yl)urea
CID 15676061
1-(3-Fluorobenzyl)-3-(4-(2-hydroxyethyl)thiazol-2-yl)urea
CID 25050520
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 57792363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (CID 171753813) is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is PDOYDUUIGIZLIE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 333.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 171753813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).