3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea

C16H24N2O2S — CID 97029971

IUPAC3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
SMILESCCS[C@@H]1CC[C@H](NC(=O)N(C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-21-15-9-6-13(10-15)17-16(20)18(2)11-12-4-7-14(19)8-5-12/h4-5,7-8,13,15,19H,3,6,9-11H2,1-2H3,(H,17,20)/t13-,15+/m0/s1
InChIKeyXXTMEYOMNAYPBV-DZGCQCFKSA-N
MW308.45 g/mol
LogP3.21
Rot. Bonds5

About 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea

3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 97029971) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
PubChem CID97029971
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
SMILESCCS[C@@H]1CC[C@H](NC(=O)N(C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-21-15-9-6-13(10-15)17-16(20)18(2)11-12-4-7-14(19)8-5-12/h4-5,7-8,13,15,19H,3,6,9-11H2,1-2H3,(H,17,20)/t13-,15+/m0/s1
InChIKeyXXTMEYOMNAYPBV-DZGCQCFKSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 103715144
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
CID 99850435
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
N-[(1S,3S)-3-ethylsulfanylcyclopentyl]-2-(3-hydroxyphenyl)acetamide
CID 95990381
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985512
cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
3-[(1R,3R)-3-ethylsulfanylcyclohexyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 97058866
2-[[ethylamino-[(3-ethylsulfanylcyclopentyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111997273
2-chloro-N-(3-ethylsulfanylcyclopentyl)furan-3-carboxamide
CID 106812168
3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111509144
N-(3-ethylsulfanylcyclopentyl)-2-fluorobenzamide
CID 103709498
2-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea (CID 97029971) is 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea is CCS[C@@H]1CC[C@H](NC(=O)N(C)Cc2ccc(O)cc2)C1.
What is the InChIKey of 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is XXTMEYOMNAYPBV-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-21-15-9-6-13(10-15)17-16(20)18(2)11-12-4-7-14(19)8-5-12/h4-5,7-8,13,15,19H,3,6,9-11H2,1-2H3,(H,17,20)/t13-,15+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 308.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 97029971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).