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

C15H23ClN2O3S — CID 99699658

IUPAC3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCC(C)Oc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl
InChIInChI=1S/C15H23ClN2O3S/c1-10(2)21-14-7-6-12(8-13(14)16)17-15(19)18(4)11(3)9-22(5)20/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t11-,22+/m0/s1
InChIKeyFNGHQLSTGYJGPD-KPWVOAKYSA-N
MW346.88 g/mol
LogP3.36
Rot. Bonds6

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

3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99699658) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99699658
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCC(C)Oc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl
InChIInChI=1S/C15H23ClN2O3S/c1-10(2)21-14-7-6-12(8-13(14)16)17-15(19)18(4)11(3)9-22(5)20/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t11-,22+/m0/s1
InChIKeyFNGHQLSTGYJGPD-KPWVOAKYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
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CID 99581371
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
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CID 79024527
3-(9H-fluoren-2-yl)-1-methyl-1-(1-methylsulfinylpropan-2-yl)urea
CID 91649259
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
3-(3-fluoro-5-methoxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99716494
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
5-bromo-N-(3-chloro-4-propan-2-yloxyphenyl)pentanamide
CID 107908992
N-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylamino)butanamide
CID 60840814

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99699658) is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is CC(C)Oc1ccc(NC(=O)N(C)[C@@H](C)C[S@@](C)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is FNGHQLSTGYJGPD-KPWVOAKYSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-10(2)21-14-7-6-12(8-13(14)16)17-15(19)18(4)11(3)9-22(5)20/h6-8,10-11H,9H2,1-5H3,(H,17,19)/t11-,22+/m0/s1.
What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 346.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99699658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).