1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

C18H14ClF3N4OS — CID 123527530

IUPAC1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4OS/c1-11-2-3-12(19)10-15(11)26(28)17(27)24-13-4-6-14(7-5-13)25-16(8-9-23-25)18(20,21)22/h2-10,28H,1H3,(H,24,27)
InChIKeyDBTIYDNSXRACHT-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.74
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 123527530) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID123527530
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4OS/c1-11-2-3-12(19)10-15(11)26(28)17(27)24-13-4-6-14(7-5-13)25-16(8-9-23-25)18(20,21)22/h2-10,28H,1H3,(H,24,27)
InChIKeyDBTIYDNSXRACHT-UHFFFAOYSA-N
XLogP5.74
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
N-(4-chlorobenzyl)-N'-(1-methyl-1H-indazol-4-yl)urea
CID 22337589
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(1-methylindazol-4-yl)urea
CID 49803911
1-[4-(4-Chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 53492311
1-[[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea
CID 162655034
1-[[1-(3-Chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
CID 162661378
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea
CID 53492174
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea
CID 53492242
1-[4-(4-Chloroindazol-1-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 53492243
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea
CID 53492244
N-(3-chlorophenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2809257
1-(5-Chloro-2-methylphenyl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]-3-methylurea
CID 16028524

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 123527530) is 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Cc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is DBTIYDNSXRACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-11-2-3-12(19)10-15(11)26(28)17(27)24-13-4-6-14(7-5-13)25-16(8-9-23-25)18(20,21)22/h2-10,28H,1H3,(H,24,27).
What are the key properties of 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 426.85 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 123527530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).