1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

C13H19ClN2O3S — CID 99829367

IUPAC1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESCOc1cccc(Cl)c1CNC(=O)N[C@@H](C)C[S@](C)=O
InChIInChI=1S/C13H19ClN2O3S/c1-9(8-20(3)18)16-13(17)15-7-10-11(14)5-4-6-12(10)19-2/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)/t9-,20-/m0/s1
InChIKeyQCXROOMGHVEGOJ-LXGOIASLSA-N
MW318.83 g/mol
LogP1.91
Rot. Bonds6

About 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99829367) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
PubChem CID99829367
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESCOc1cccc(Cl)c1CNC(=O)N[C@@H](C)C[S@](C)=O
InChIInChI=1S/C13H19ClN2O3S/c1-9(8-20(3)18)16-13(17)15-7-10-11(14)5-4-6-12(10)19-2/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)/t9-,20-/m0/s1
InChIKeyQCXROOMGHVEGOJ-LXGOIASLSA-N
XLogP1.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
(2R)-2-[(2-chloro-6-methoxyphenyl)methylcarbamoylamino]pentanoic acid
CID 107567819
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
(2R)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-2-phenylacetamide
CID 103292472
(2S)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpentanamide
CID 103292466
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxypentanamide
CID 103293468
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292496
1-[[1-(2-chlorophenyl)cyclobutyl]methyl]-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 97351106
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pent-4-enamide
CID 103292415

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (CID 99829367) is 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is COc1cccc(Cl)c1CNC(=O)N[C@@H](C)C[S@](C)=O.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is QCXROOMGHVEGOJ-LXGOIASLSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-9(8-20(3)18)16-13(17)15-7-10-11(14)5-4-6-12(10)19-2/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)/t9-,20-/m0/s1.
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 318.83 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99829367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).