[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite

C21H19ClN2O2S — CID 142259790

IUPAC[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite
SMILESO=C(Nc1cccc(-c2ccc(SCl)cc2)c1)Nc1ccccc1CCO
InChIInChI=1S/C21H19ClN2O2S/c22-27-19-10-8-15(9-11-19)17-5-3-6-18(14-17)23-21(26)24-20-7-2-1-4-16(20)12-13-25/h1-11,14,25H,12-13H2,(H2,23,24,26)
InChIKeyBJWTWGOMYXZCOS-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.78
Rot. Bonds6

About [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite

[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite (PubChem CID 142259790) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite
PubChem CID142259790
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite
SMILESO=C(Nc1cccc(-c2ccc(SCl)cc2)c1)Nc1ccccc1CCO
InChIInChI=1S/C21H19ClN2O2S/c22-27-19-10-8-15(9-11-19)17-5-3-6-18(14-17)23-21(26)24-20-7-2-1-4-16(20)12-13-25/h1-11,14,25H,12-13H2,(H2,23,24,26)
InChIKeyBJWTWGOMYXZCOS-UHFFFAOYSA-N
XLogP5.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxyethyl)phenyl]-3-[3-(4-nitrosophenyl)phenyl]urea
CID 142259775
1-[3-(2-chloro-4-hydroxyphenyl)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
CID 142259782
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533
1-[3-(2-aminoethylamino)-5-fluorophenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
CID 156854682
1-[2-(aminomethyl)phenyl]-3-(3-chlorophenyl)urea
CID 64896037
1-(3-aminophenyl)-3-(2-ethylphenyl)urea
CID 30050716
(3-phenylphenyl)carbamic acid
CID 611602
1-[2-(2-hydroxyethyl)phenyl]-3-[4-hydroxy-2-(trifluoromethyl)phenyl]urea
CID 142259783
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(3-chlorophenyl)-3-[4-(2-hydroxyethyl)phenyl]urea
CID 61221273
1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71062758

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite?
The IUPAC name of [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite (CID 142259790) is [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite.
What is the SMILES notation for [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite?
The canonical SMILES for [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite is O=C(Nc1cccc(-c2ccc(SCl)cc2)c1)Nc1ccccc1CCO.
What is the InChIKey of [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite?
The InChIKey is BJWTWGOMYXZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-27-19-10-8-15(9-11-19)17-5-3-6-18(14-17)23-21(26)24-20-7-2-1-4-16(20)12-13-25/h1-11,14,25H,12-13H2,(H2,23,24,26).
What are the key properties of [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite?
[4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite has a molecular weight of 398.92 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypochlorite is sourced from PubChem (CID 142259790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).