1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride

C18H16ClF3N4OS — CID 66610504

IUPAC1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
SMILESCl.NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C18H15F3N4OS.ClH/c19-12-7-14(21)15(8-13(12)20)25-18(26)24-11-3-1-10(2-4-11)16-9-23-17(27-16)5-6-22;/h1-4,7-9H,5-6,22H2,(H2,24,25,26);1H
InChIKeyLCDZFMIFIDIXGF-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride

1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride (PubChem CID 66610504) has the molecular formula C18H16ClF3N4OS and a molecular weight of 428.87 g/mol. Its IUPAC name is 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
PubChem CID66610504
Molecular FormulaC18H16ClF3N4OS
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC Name1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
SMILESCl.NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C18H15F3N4OS.ClH/c19-12-7-14(21)15(8-13(12)20)25-18(26)24-11-3-1-10(2-4-11)16-9-23-17(27-16)5-6-22;/h1-4,7-9H,5-6,22H2,(H2,24,25,26);1H
InChIKeyLCDZFMIFIDIXGF-UHFFFAOYSA-N
XLogP4.79
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
CID 66609480
sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 141330789
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
CID 123256032
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 87074695
1-(3,4-difluorophenyl)-3-(5-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 166963075
4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 56929714
methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
CID 56929615

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride (CID 66610504) is 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride is Cl.NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1.
What is the InChIKey of 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The InChIKey is LCDZFMIFIDIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS.ClH/c19-12-7-14(21)15(8-13(12)20)25-18(26)24-11-3-1-10(2-4-11)16-9-23-17(27-16)5-6-22;/h1-4,7-9H,5-6,22H2,(H2,24,25,26);1H.
What are the key properties of 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride has a molecular weight of 428.87 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride is sourced from PubChem (CID 66610504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).