1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea

C15H15ClN2O3S — CID 99835822

IUPAC1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
SMILESC[S@](=O)Cc1ccccc1NC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3S/c1-22(21)9-10-4-2-3-5-13(10)18-15(20)17-11-6-7-14(19)12(16)8-11/h2-8,19H,9H2,1H3,(H2,17,18,20)/t22-/m0/s1
InChIKeyPCHYHWOTMSUDOY-QFIPXVFZSA-N
MW338.82 g/mol
LogP3.57
Rot. Bonds4

About 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea

1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea (PubChem CID 99835822) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
PubChem CID99835822
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
SMILESC[S@](=O)Cc1ccccc1NC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3S/c1-22(21)9-10-4-2-3-5-13(10)18-15(20)17-11-6-7-14(19)12(16)8-11/h2-8,19H,9H2,1H3,(H2,17,18,20)/t22-/m0/s1
InChIKeyPCHYHWOTMSUDOY-QFIPXVFZSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
CID 97306982
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789
N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide
CID 119043976
1-(3,5-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991481
1-(3-chloro-4-hydroxyphenyl)-3-(3-fluoro-4-pyridinyl)urea
CID 99832161
1-(2-chlorophenyl)-3-(4-ethyl-3-fluorophenyl)urea
CID 71013470
2-chloro-N-(3-chloro-4-hydroxyphenyl)benzamide
CID 5119935

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea (CID 99835822) is 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea is C[S@](=O)Cc1ccccc1NC(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea?
The InChIKey is PCHYHWOTMSUDOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-22(21)9-10-4-2-3-5-13(10)18-15(20)17-11-6-7-14(19)12(16)8-11/h2-8,19H,9H2,1H3,(H2,17,18,20)/t22-/m0/s1.
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea?
1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea has a molecular weight of 338.82 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea is sourced from PubChem (CID 99835822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).