1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea

C13H7Br2ClF3N3O2S — CID 25226526

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1cc(Br)c(Br)s1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7Br2ClF3N3O2S/c14-7-4-9(25-10(7)15)11(23)21-22-12(24)20-5-1-2-8(16)6(3-5)13(17,18)19/h1-4H,(H,21,23)(H2,20,22,24)
InChIKeyKKQGIRWNDABAAK-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.41
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea (PubChem CID 25226526) has the molecular formula C13H7Br2ClF3N3O2S and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea
PubChem CID25226526
Molecular FormulaC13H7Br2ClF3N3O2S
Molecular Weight521.54 g/mol
Exact Mass518.83
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1cc(Br)c(Br)s1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7Br2ClF3N3O2S/c14-7-4-9(25-10(7)15)11(23)21-22-12(24)20-5-1-2-8(16)6(3-5)13(17,18)19/h1-4H,(H,21,23)(H2,20,22,24)
InChIKeyKKQGIRWNDABAAK-UHFFFAOYSA-N
XLogP5.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dibromo-N-[4-bromo-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 78906787
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890
1-(4-bromo-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 90831668
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1282971
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 103751854
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea (CID 25226526) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea is O=C(NNC(=O)c1cc(Br)c(Br)s1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea?
The InChIKey is KKQGIRWNDABAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClF3N3O2S/c14-7-4-9(25-10(7)15)11(23)21-22-12(24)20-5-1-2-8(16)6(3-5)13(17,18)19/h1-4H,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea has a molecular weight of 521.54 g/mol, XLogP of 5.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4,5-dibromothiophene-2-carbonyl)amino]urea is sourced from PubChem (CID 25226526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).