1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea

C20H15Cl2FN2OS — CID 2812307

IUPAC1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H15Cl2FN2OS/c21-13-4-10-16(11-5-13)27-19-3-1-2-18(22)17(19)12-24-20(26)25-15-8-6-14(23)7-9-15/h1-11H,12H2,(H2,24,25,26)
InChIKeyPVGPVDXYKKQDFT-UHFFFAOYSA-N
MW421.32 g/mol
LogP6.61
Rot. Bonds5

About 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea

1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 2812307) has the molecular formula C20H15Cl2FN2OS and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea
PubChem CID2812307
Molecular FormulaC20H15Cl2FN2OS
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H15Cl2FN2OS/c21-13-4-10-16(11-5-13)27-19-3-1-2-18(22)17(19)12-24-20(26)25-15-8-6-14(23)7-9-15/h1-11H,12H2,(H2,24,25,26)
InChIKeyPVGPVDXYKKQDFT-UHFFFAOYSA-N
XLogP6.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
CID 2812312
1-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]-3-(4-chlorophenyl)urea
CID 2806109
2-chloro-6-fluoro-N-[(4-naphthalen-1-ylsulfanylphenyl)carbamoyl]benzamide
CID 57245040
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-[(2-chloro-6-phenoxyphenyl)methyl]-3-phenylurea
CID 2811720
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
2-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)acetamide
CID 9413330
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-[(4-chlorophenyl)carbamoyl]-2-(2,6-dichlorophenyl)acetamide
CID 134096998
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
[2-chloro-6-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 63814768

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea (CID 2812307) is 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea is O=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is PVGPVDXYKKQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2OS/c21-13-4-10-16(11-5-13)27-19-3-1-2-18(22)17(19)12-24-20(26)25-15-8-6-14(23)7-9-15/h1-11H,12H2,(H2,24,25,26).
What are the key properties of 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea?
1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 421.32 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 2812307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).