1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea

C17H24N2O2S — CID 125137959

IUPAC1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@H]2CCO[C@H](C3CC3)C2)c1C
InChIInChI=1S/C17H24N2O2S/c1-11-14(4-3-5-16(11)22-2)19-17(20)18-13-8-9-21-15(10-13)12-6-7-12/h3-5,12-13,15H,6-10H2,1-2H3,(H2,18,19,20)/t13-,15-/m0/s1
InChIKeyXPHRWJXIYPZTDU-ZFWWWQNUSA-N
MW320.46 g/mol
LogP3.80
Rot. Bonds4

About 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea

1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea (PubChem CID 125137959) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea
PubChem CID125137959
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@H]2CCO[C@H](C3CC3)C2)c1C
InChIInChI=1S/C17H24N2O2S/c1-11-14(4-3-5-16(11)22-2)19-17(20)18-13-8-9-21-15(10-13)12-6-7-12/h3-5,12-13,15H,6-10H2,1-2H3,(H2,18,19,20)/t13-,15-/m0/s1
InChIKeyXPHRWJXIYPZTDU-ZFWWWQNUSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclopropyloxan-4-yl)-3-[2-(difluoromethoxy)-5-fluorophenyl]urea
CID 75507899
1-[(2R,4R)-2-cyclopropyloxan-4-yl]-3-(2-propan-2-yl-6-prop-2-enylphenyl)urea
CID 124623277
1-(2-cyclopropyloxan-4-yl)-3-[2-(3-methylphenyl)propyl]urea
CID 91660622
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]urea
CID 99843111
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[(2R)-2-(4-methylphenoxy)propyl]urea
CID 129374206
1-[(2R,4R)-2-cyclopropyloxan-4-yl]-3-(2-methoxypyrimidin-4-yl)urea
CID 125139276
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methoxypyrimidin-4-yl)urea
CID 125139278
1-(2,3-dimethylphenyl)-3-(oxolan-3-yl)urea
CID 115758902
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
CID 124598623
N-[2-[[(2R,4S)-2-cyclopropyloxan-4-yl]carbamoylamino]ethyl]-2-fluorobenzamide
CID 124571830
1-(2-cyclopropyloxan-4-yl)-3-[2-(2,4-difluorophenyl)propyl]urea
CID 86793358

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea (CID 125137959) is 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)N[C@H]2CCO[C@H](C3CC3)C2)c1C.
What is the InChIKey of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea?
The InChIKey is XPHRWJXIYPZTDU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-11-14(4-3-5-16(11)22-2)19-17(20)18-13-8-9-21-15(10-13)12-6-7-12/h3-5,12-13,15H,6-10H2,1-2H3,(H2,18,19,20)/t13-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea?
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea has a molecular weight of 320.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(2-methyl-3-methylsulfanylphenyl)urea is sourced from PubChem (CID 125137959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).