1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea

C17H20N2O2S2 — CID 95630532

IUPAC1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea
SMILESCSCc1cccc(NC(=O)NCC[S@@](=O)c2ccccc2)c1
InChIInChI=1S/C17H20N2O2S2/c1-22-13-14-6-5-7-15(12-14)19-17(20)18-10-11-23(21)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)/t23-/m1/s1
InChIKeyAWIKWSSWKQAMRW-HSZRJFAPSA-N
MW348.49 g/mol
LogP3.48
Rot. Bonds7

About 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea

1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea (PubChem CID 95630532) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea
PubChem CID95630532
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea
SMILESCSCc1cccc(NC(=O)NCC[S@@](=O)c2ccccc2)c1
InChIInChI=1S/C17H20N2O2S2/c1-22-13-14-6-5-7-15(12-14)19-17(20)18-10-11-23(21)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)/t23-/m1/s1
InChIKeyAWIKWSSWKQAMRW-HSZRJFAPSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099
1-[3-(furan-2-ylmethoxymethyl)phenyl]-3-[2-[(S)-methylsulfinyl]ethyl]urea
CID 95630481
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
CID 90254396
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea (CID 95630532) is 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea.
What is the SMILES notation for 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The canonical SMILES for 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea is CSCc1cccc(NC(=O)NCC[S@@](=O)c2ccccc2)c1.
What is the InChIKey of 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The InChIKey is AWIKWSSWKQAMRW-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-22-13-14-6-5-7-15(12-14)19-17(20)18-10-11-23(21)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)/t23-/m1/s1.
What are the key properties of 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea has a molecular weight of 348.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea is sourced from PubChem (CID 95630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).