3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea

C16H24N2O2S — CID 97326881

IUPAC3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
SMILESCCSc1cccc(NC(=O)N(C)C[C@H]2CCC[C@@H]2O)c1
InChIInChI=1S/C16H24N2O2S/c1-3-21-14-8-5-7-13(10-14)17-16(20)18(2)11-12-6-4-9-15(12)19/h5,7-8,10,12,15,19H,3-4,6,9,11H2,1-2H3,(H,17,20)/t12-,15+/m1/s1
InChIKeyPULVWXFEVVHQLG-DOMZBBRYSA-N
MW308.45 g/mol
LogP3.42
Rot. Bonds5

About 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea

3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea (PubChem CID 97326881) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
PubChem CID97326881
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
SMILESCCSc1cccc(NC(=O)N(C)C[C@H]2CCC[C@@H]2O)c1
InChIInChI=1S/C16H24N2O2S/c1-3-21-14-8-5-7-13(10-14)17-16(20)18(2)11-12-6-4-9-15(12)19/h5,7-8,10,12,15,19H,3-4,6,9,11H2,1-2H3,(H,17,20)/t12-,15+/m1/s1
InChIKeyPULVWXFEVVHQLG-DOMZBBRYSA-N
XLogP3.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 109397072
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-prop-2-enoxyphenyl)urea
CID 109397009
3-(4-cyclobutyloxy-3-fluorophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397107
N-(3-ethylphenyl)-N'-[(2-hydroxycyclopentyl)methyl]-N'-methyloxamide
CID 109399072
N'-[(2-hydroxycyclopentyl)methyl]-N'-methyl-N-(3-methylphenyl)oxamide
CID 109399042
N'-[(2-hydroxycyclopentyl)methyl]-N'-methyl-N-(3-propan-2-ylphenyl)oxamide
CID 109399008
3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396934
3-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396930
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
CID 109396901
3-(2-fluorophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109395391
3-[3-chloro-2-(dimethylamino)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396977
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[4-(triazol-1-yl)phenyl]urea
CID 109397030

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The IUPAC name of 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea (CID 97326881) is 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea is CCSc1cccc(NC(=O)N(C)C[C@H]2CCC[C@@H]2O)c1.
What is the InChIKey of 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The InChIKey is PULVWXFEVVHQLG-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-21-14-8-5-7-13(10-14)17-16(20)18(2)11-12-6-4-9-15(12)19/h5,7-8,10,12,15,19H,3-4,6,9,11H2,1-2H3,(H,17,20)/t12-,15+/m1/s1.
What are the key properties of 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea has a molecular weight of 308.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea is sourced from PubChem (CID 97326881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).