1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

C15H28N2O2S — CID 111454648

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NCCC1CC2CCC1C2
InChIInChI=1S/C15H28N2O2S/c1-20-10-14(5-7-18)17-15(19)16-6-4-13-9-11-2-3-12(13)8-11/h11-14,18H,2-10H2,1H3,(H2,16,17,19)
InChIKeyFTGUKPAGKIQZOA-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.23
Rot. Bonds8

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (PubChem CID 111454648) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
PubChem CID111454648
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NCCC1CC2CCC1C2
InChIInChI=1S/C15H28N2O2S/c1-20-10-14(5-7-18)17-15(19)16-6-4-13-9-11-2-3-12(13)8-11/h11-14,18H,2-10H2,1H3,(H2,16,17,19)
InChIKeyFTGUKPAGKIQZOA-UHFFFAOYSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea with MolForge

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Related Compounds

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454649
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-hydroxybutyl)urea
CID 111337233
3-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N-methylpropanamide
CID 71938759
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735957
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799359
4-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N,N-diethylbutanamide
CID 78892210
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylsulfanylbutan-2-amine
CID 104694116
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626845
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-(2-oxabicyclo[2.1.1]hexan-1-yl)ethyl]urea
CID 166351582
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941108
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110896638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (CID 111454648) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is CSCC(CCO)NC(=O)NCCC1CC2CCC1C2.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The InChIKey is FTGUKPAGKIQZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-20-10-14(5-7-18)17-15(19)16-6-4-13-9-11-2-3-12(13)8-11/h11-14,18H,2-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea has a molecular weight of 300.47 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111454648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).