1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C15H26N2O2S — CID 111618595

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCCC1CC2CCC1C2)NCC1(O)CCSC1
InChIInChI=1S/C15H26N2O2S/c18-14(17-9-15(19)4-6-20-10-15)16-5-3-13-8-11-1-2-12(13)7-11/h11-13,19H,1-10H2,(H2,16,17,18)
InChIKeyMPRFBQRJUSYVAQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.98
Rot. Bonds5

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111618595) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111618595
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCCC1CC2CCC1C2)NCC1(O)CCSC1
InChIInChI=1S/C15H26N2O2S/c18-14(17-9-15(19)4-6-20-10-15)16-5-3-13-8-11-1-2-12(13)7-11/h11-13,19H,1-10H2,(H2,16,17,18)
InChIKeyMPRFBQRJUSYVAQ-UHFFFAOYSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea with MolForge

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Related Compounds

3-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N-methylpropanamide
CID 71938759
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-hydroxybutyl)urea
CID 111337233
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-propylcyclopropyl)urea
CID 111619082
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-(2-oxabicyclo[2.1.1]hexan-1-yl)ethyl]urea
CID 166351582
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-(3-hydroxy-1-adamantyl)ethyl]urea
CID 166351578
1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
CID 111618578
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
CID 111618538
4-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N,N-diethylbutanamide
CID 78892210
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111618595) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCCC1CC2CCC1C2)NCC1(O)CCSC1.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is MPRFBQRJUSYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c18-14(17-9-15(19)4-6-20-10-15)16-5-3-13-8-11-1-2-12(13)7-11/h11-13,19H,1-10H2,(H2,16,17,18).
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 298.45 g/mol, XLogP of 1.98, 5 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-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111618595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).