1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

C15H24N2O3S2 — CID 97212635

IUPAC1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCSc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)cc1
InChIInChI=1S/C15H24N2O3S2/c1-11(10-22(5,19)20)17(3)15(18)16-12(2)13-6-8-14(21-4)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyNMOKDRQHXFJTGQ-RYUDHWBXSA-N
MW344.50 g/mol
LogP2.54
Rot. Bonds6

About 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 97212635) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
PubChem CID97212635
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCSc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)cc1
InChIInChI=1S/C15H24N2O3S2/c1-11(10-22(5,19)20)17(3)15(18)16-12(2)13-6-8-14(21-4)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyNMOKDRQHXFJTGQ-RYUDHWBXSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872531
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100503817
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
2-(aminomethyl)-N-[1-(4-methylsulfanylphenyl)ethyl]butanamide
CID 65224904
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
2-hydroxyethyl N-[1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 79346209

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (CID 97212635) is 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is CSc1ccc([C@H](C)NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is NMOKDRQHXFJTGQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-11(10-22(5,19)20)17(3)15(18)16-12(2)13-6-8-14(21-4)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea has a molecular weight of 344.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 97212635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).