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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).