1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea

C16H24N2O2S — CID 119064472

IUPAC1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
SMILESCSc1cccc(CN(C)C(=O)NCC2CCCCO2)c1
InChIInChI=1S/C16H24N2O2S/c1-18(12-13-6-5-8-15(10-13)21-2)16(19)17-11-14-7-3-4-9-20-14/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,17,19)
InChIKeyZLURAOQTYFABCZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.12
Rot. Bonds5

About 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea

1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea (PubChem CID 119064472) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
PubChem CID119064472
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
SMILESCSc1cccc(CN(C)C(=O)NCC2CCCCO2)c1
InChIInChI=1S/C16H24N2O2S/c1-18(12-13-6-5-8-15(10-13)21-2)16(19)17-11-14-7-3-4-9-20-14/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,17,19)
InChIKeyZLURAOQTYFABCZ-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41453015
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94198642
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]propanamide
CID 96998499
1-[(4-methoxy-2-pyridinyl)methyl]-1-methyl-3-[[(2S)-oxan-2-yl]methyl]urea
CID 126430739
2-[benzyl(methyl)amino]-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94216554
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617
1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)urea
CID 119069577
3-[(dimethylamino)methyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]benzamide
CID 74246309
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
N-benzyl-N-methyl-2-(oxan-2-yl)acetamide
CID 110409576

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea?
The IUPAC name of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea (CID 119064472) is 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea is CSc1cccc(CN(C)C(=O)NCC2CCCCO2)c1.
What is the InChIKey of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea?
The InChIKey is ZLURAOQTYFABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-18(12-13-6-5-8-15(10-13)21-2)16(19)17-11-14-7-3-4-9-20-14/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,17,19).
What are the key properties of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea?
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea has a molecular weight of 308.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 119064472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).