3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C13H19ClN2O2S2 — CID 99715554

IUPAC3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCSc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-9(8-20(4)18)16(2)13(17)15-10-5-6-12(19-3)11(14)7-10/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1
InChIKeyNBWGWBNZWZPLFE-GWNMQOMSSA-N
MW334.89 g/mol
LogP3.29
Rot. Bonds5

About 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea

3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99715554) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99715554
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCSc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-9(8-20(4)18)16(2)13(17)15-10-5-6-12(19-3)11(14)7-10/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1
InChIKeyNBWGWBNZWZPLFE-GWNMQOMSSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea with MolForge

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Related Compounds

3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
3-(9H-fluoren-2-yl)-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 91649259
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99716494
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
(2S)-2-amino-N-(3-chloro-4-methylsulfanylphenyl)propanamide
CID 119317108
3-(2,6-diethylphenyl)-1-methyl-1-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99697996
3-amino-N-(3-chloro-4-methylsulfanylphenyl)butanamide
CID 119772469
4-amino-N-(3-chloro-4-methylsulfanylphenyl)pentanamide;hydrochloride
CID 120562198
3-[4-(dimethylamino)-2,6-dimethylphenyl]-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 102561817
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
3-[3-(dimethylamino)-2-methylphenyl]-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99587862

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99715554) is 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is CSc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is NBWGWBNZWZPLFE-GWNMQOMSSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-9(8-20(4)18)16(2)13(17)15-10-5-6-12(19-3)11(14)7-10/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-,20+/m0/s1.
What are the key properties of 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 334.89 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99715554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).