1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea

C21H16F3N3OS — CID 154862461

IUPAC1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea
SMILESO=C(NCC#Cc1ccccc1)NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)17-10-8-16(9-11-17)19-26-13-18(29-19)14-27-20(28)25-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,12,14H2,(H2,25,27,28)
InChIKeySYYVJRXATXAUEI-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.68
Rot. Bonds4

About 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea

1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea (PubChem CID 154862461) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea
PubChem CID154862461
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea
SMILESO=C(NCC#Cc1ccccc1)NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)17-10-8-16(9-11-17)19-26-13-18(29-19)14-27-20(28)25-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,12,14H2,(H2,25,27,28)
InChIKeySYYVJRXATXAUEI-UHFFFAOYSA-N
XLogP4.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea with MolForge

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Related Compounds

N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86836135
N-methyl-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115091957
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
CID 152700854
2-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydrobromide
CID 166216915
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea
CID 89310652
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea (CID 154862461) is 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea is O=C(NCC#Cc1ccccc1)NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea?
The InChIKey is SYYVJRXATXAUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)17-10-8-16(9-11-17)19-26-13-18(29-19)14-27-20(28)25-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,12,14H2,(H2,25,27,28).
What are the key properties of 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea?
1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea has a molecular weight of 415.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]urea is sourced from PubChem (CID 154862461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).