1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C15H14ClF3N2O3S2 — CID 16678892

IUPAC1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C15H14ClF3N2O3S2/c1-2-6-26(23,24)11-8-25-13(12(11)16)21-14(22)20-10-5-3-4-9(7-10)15(17,18)19/h3-5,7-8H,2,6H2,1H3,(H2,20,21,22)
InChIKeyCHUCLZFYBJEQOM-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.25
Rot. Bonds5

About 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 16678892) has the molecular formula C15H14ClF3N2O3S2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID16678892
Molecular FormulaC15H14ClF3N2O3S2
Molecular Weight426.87 g/mol
Exact Mass426.01
IUPAC Name1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C15H14ClF3N2O3S2/c1-2-6-26(23,24)11-8-25-13(12(11)16)21-14(22)20-10-5-3-4-9(7-10)15(17,18)19/h3-5,7-8H,2,6H2,1H3,(H2,20,21,22)
InChIKeyCHUCLZFYBJEQOM-UHFFFAOYSA-N
XLogP5.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16678896
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157197697
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
3-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 26821529
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4123379

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 16678892) is 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCS(=O)(=O)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CHUCLZFYBJEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O3S2/c1-2-6-26(23,24)11-8-25-13(12(11)16)21-14(22)20-10-5-3-4-9(7-10)15(17,18)19/h3-5,7-8H,2,6H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 426.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16678892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).