1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea

C13H18N2O2S — CID 92967958

IUPAC1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCSc1ccccc1NC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O2S/c1-18-12-7-3-2-6-11(12)15-13(16)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyBWLILNUATRJWAL-JTQLQIEISA-N
MW266.37 g/mol
LogP2.71
Rot. Bonds4

About 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea

1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 92967958) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID92967958
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCSc1ccccc1NC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O2S/c1-18-12-7-3-2-6-11(12)15-13(16)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyBWLILNUATRJWAL-JTQLQIEISA-N
XLogP2.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
CID 50960888
1-(2-iodophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47193009
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95597199
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597200
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812798
1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47032264
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 92967958) is 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea is CSc1ccccc1NC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is BWLILNUATRJWAL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-12-7-3-2-6-11(12)15-13(16)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 266.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 92967958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).