1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea

C14H22N2O2S2 — CID 97109150

IUPAC1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
SMILESCC[C@H](CSC)N(C)C(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C14H22N2O2S2/c1-5-12(10-19-3)16(2)14(17)15-11-7-6-8-13(9-11)20(4)18/h6-9,12H,5,10H2,1-4H3,(H,15,17)/t12-,20+/m1/s1
InChIKeyNJKBCOMICXZOTN-ODXCJYRJSA-N
MW314.48 g/mol
LogP3.03
Rot. Bonds6

About 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea

1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea (PubChem CID 97109150) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
PubChem CID97109150
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
SMILESCC[C@H](CSC)N(C)C(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C14H22N2O2S2/c1-5-12(10-19-3)16(2)14(17)15-11-7-6-8-13(9-11)20(4)18/h6-9,12H,5,10H2,1-4H3,(H,15,17)/t12-,20+/m1/s1
InChIKeyNJKBCOMICXZOTN-ODXCJYRJSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 115986547
2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
CID 111426579
2,6-dihydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 107689562
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 112662438
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea
CID 99600049
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea (CID 97109150) is 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea is CC[C@H](CSC)N(C)C(=O)Nc1cccc([S@](C)=O)c1.
What is the InChIKey of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The InChIKey is NJKBCOMICXZOTN-ODXCJYRJSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-5-12(10-19-3)16(2)14(17)15-11-7-6-8-13(9-11)20(4)18/h6-9,12H,5,10H2,1-4H3,(H,15,17)/t12-,20+/m1/s1.
What are the key properties of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea has a molecular weight of 314.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 97109150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).