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

C16H15FIN3O2S — CID 171407773

IUPAC1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCI=O)n1
InChIInChI=1S/C16H15FIN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-24-15(20-13)21-14(22)19-9-8-18-23/h1,4-7,10H,8-9H2,2H3,(H2,19,20,21,22)/t16-/m0/s1
InChIKeyILRUGTWMBRLPPM-INIZCTEOSA-N
MW459.28 g/mol
LogP3.66
Rot. Bonds6

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

1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea (PubChem CID 171407773) has the molecular formula C16H15FIN3O2S and a molecular weight of 459.28 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
PubChem CID171407773
Molecular FormulaC16H15FIN3O2S
Molecular Weight459.28 g/mol
Exact Mass458.99
IUPAC Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCI=O)n1
InChIInChI=1S/C16H15FIN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-24-15(20-13)21-14(22)19-9-8-18-23/h1,4-7,10H,8-9H2,2H3,(H2,19,20,21,22)/t16-/m0/s1
InChIKeyILRUGTWMBRLPPM-INIZCTEOSA-N
XLogP3.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-(4-ethyl-2-thiazolyl)-
CID 3001120
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide
CID 72888049
1-(4-Fluorobenzyl)-3-(4-((methylthio)methyl)thiazol-2-yl)urea
CID 45497731
1-[4-(1-Amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49790908
1-(4-Tert-butylthiazol-2-yl)-3-phenethyl-urea
CID 482050
1-(4-(2-(4-Bromophenyl)propan-2-yl)thiazol-2-yl)-3-(2-fluoroethyl)urea
CID 171407375
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-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407750
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-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171753813

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-iodosylethyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea (CID 171407773) is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)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-iodosylethyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCI=O)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea?
The InChIKey is ILRUGTWMBRLPPM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15FIN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-24-15(20-13)21-14(22)19-9-8-18-23/h1,4-7,10H,8-9H2,2H3,(H2,19,20,21,22)/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-iodosylethyl)urea?
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea has a molecular weight of 459.28 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 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-iodosylethyl)urea is sourced from PubChem (CID 171407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).