1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea

C13H8Cl2F10N2OS2 — CID 134177482

IUPAC1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1)Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C13H8Cl2F10N2OS2/c14-9-3-1-7(5-11(9)29(16,17,18,19)20)26-13(28)27-8-2-4-10(15)12(6-8)30(21,22,23,24)25/h1-6H,(H2,26,27,28)
InChIKeyZQZVNIUSAYCIKR-UHFFFAOYSA-N
MW533.24 g/mol
LogP9.95
Rot. Bonds4

About 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea

1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 134177482) has the molecular formula C13H8Cl2F10N2OS2 and a molecular weight of 533.24 g/mol. Its IUPAC name is 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea
PubChem CID134177482
Molecular FormulaC13H8Cl2F10N2OS2
Molecular Weight533.24 g/mol
Exact Mass531.93
IUPAC Name1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1)Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C13H8Cl2F10N2OS2/c14-9-3-1-7(5-11(9)29(16,17,18,19)20)26-13(28)27-8-2-4-10(15)12(6-8)30(21,22,23,24)25/h1-6H,(H2,26,27,28)
InChIKeyZQZVNIUSAYCIKR-UHFFFAOYSA-N
XLogP9.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-(4-bromo-3-fluorophenyl)-3-(3,4-dichlorophenyl)urea
CID 65431622
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(4-amino-3-chlorophenyl)-3-(2,5-dichlorophenyl)urea
CID 82861443
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-amino-4-bromophenyl)-3-(3,4-dichlorophenyl)urea
CID 79767592
1-(4-aminooxy-3-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 90211641
1-(2-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788337

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 134177482) is 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea is O=C(Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1)Nc1ccc(Cl)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The InChIKey is ZQZVNIUSAYCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F10N2OS2/c14-9-3-1-7(5-11(9)29(16,17,18,19)20)26-13(28)27-8-2-4-10(15)12(6-8)30(21,22,23,24)25/h1-6H,(H2,26,27,28).
What are the key properties of 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea?
1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 533.24 g/mol, XLogP of 9.95, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-chloro-3-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 134177482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).